1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)

C92H94Br3N22O17P3 — CID 158927425

IUPAC1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)
SMILESCC(C)(N)c1ccc(Br)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(Br)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(P(=O)(O)O)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(P(=O)(O)O)cc1.CCOP(=O)(OCC)c1ccc(C(C)(C)NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)cc1.[C-]#[N+]c1ccc(Br)cc1
InChIInChI=1S/C22H26N5O5P.C18H16BrN5O2.2C18H18N5O5P.C9H12BrN.C7H4BrN/c1-5-31-33(30,32-6-2)16-11-9-15(10-12-16)22(3,4)26-21(29)17-14-23-19(25-20(17)28)18-8-7-13-24-27-18;1-18(2,11-5-7-12(19)8-6-11)23-17(26)13-10-20-15(22-16(13)25)14-4-3-9-21-24-14;2*1-18(2,11-5-7-12(8-6-11)29(26,27)28)22-17(25)13-10-19-15(21-16(13)24)14-4-3-9-20-23-14;1-9(2,11)7-3-5-8(10)6-4-7;1-9-7-4-2-6(8)3-5-7/h7-14H,5-6H2,1-4H3,(H,26,29)(H,23,25,28);3-10H,1-2H3,(H,23,26)(H,20,22,25);2*3-10H,1-2H3,(H,22,25)(H,19,21,24)(H2,26,27,28);3-6H,11H2,1-2H3;2-5H
InChIKeyJIPSZHLOQYDCPK-UHFFFAOYSA-N
MW2112.53 g/mol
LogP12.47
Rot. Bonds24

About 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)

1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid) (PubChem CID 158927425) has the molecular formula C92H94Br3N22O17P3 and a molecular weight of 2112.53 g/mol. Its IUPAC name is 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid).

Molecular Properties

Compound Name1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)
PubChem CID158927425
Molecular FormulaC92H94Br3N22O17P3
Molecular Weight2112.53 g/mol
Exact Mass2108.39
IUPAC Name1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)
SMILESCC(C)(N)c1ccc(Br)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(Br)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(P(=O)(O)O)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(P(=O)(O)O)cc1.CCOP(=O)(OCC)c1ccc(C(C)(C)NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)cc1.[C-]#[N+]c1ccc(Br)cc1
InChIInChI=1S/C22H26N5O5P.C18H16BrN5O2.2C18H18N5O5P.C9H12BrN.C7H4BrN/c1-5-31-33(30,32-6-2)16-11-9-15(10-12-16)22(3,4)26-21(29)17-14-23-19(25-20(17)28)18-8-7-13-24-27-18;1-18(2,11-5-7-12(19)8-6-11)23-17(26)13-10-20-15(22-16(13)25)14-4-3-9-21-24-14;2*1-18(2,11-5-7-12(8-6-11)29(26,27)28)22-17(25)13-10-19-15(21-16(13)24)14-4-3-9-20-23-14;1-9(2,11)7-3-5-8(10)6-4-7;1-9-7-4-2-6(8)3-5-7/h7-14H,5-6H2,1-4H3,(H,26,29)(H,23,25,28);3-10H,1-2H3,(H,23,26)(H,20,22,25);2*3-10H,1-2H3,(H,22,25)(H,19,21,24)(H2,26,27,28);3-6H,11H2,1-2H3;2-5H
InChIKeyJIPSZHLOQYDCPK-UHFFFAOYSA-N
XLogP12.47
TPSA583.49 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002112.53
LogP ≤ 512.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)?
The IUPAC name of 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid) (CID 158927425) is 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid).
What is the SMILES notation for 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)?
The canonical SMILES for 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid) is CC(C)(N)c1ccc(Br)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(Br)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(P(=O)(O)O)cc1.CC(C)(NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccc(P(=O)(O)O)cc1.CCOP(=O)(OCC)c1ccc(C(C)(C)NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)cc1.[C-]#[N+]c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)?
The InChIKey is JIPSZHLOQYDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O5P.C18H16BrN5O2.2C18H18N5O5P.C9H12BrN.C7H4BrN/c1-5-31-33(30,32-6-2)16-11-9-15(10-12-16)22(3,4)26-21(29)17-14-23-19(25-20(17)28)18-8-7-13-24-27-18;1-18(2,11-5-7-12(19)8-6-11)23-17(26)13-10-20-15(22-16(13)25)14-4-3-9-21-24-14;2*1-18(2,11-5-7-12(8-6-11)29(26,27)28)22-17(25)13-10-19-15(21-16(13)24)14-4-3-9-20-23-14;1-9(2,11)7-3-5-8(10)6-4-7;1-9-7-4-2-6(8)3-5-7/h7-14H,5-6H2,1-4H3,(H,26,29)(H,23,25,28);3-10H,1-2H3,(H,23,26)(H,20,22,25);2*3-10H,1-2H3,(H,22,25)(H,19,21,24)(H2,26,27,28);3-6H,11H2,1-2H3;2-5H.
What are the key properties of 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)?
1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid) has a molecular weight of 2112.53 g/mol, XLogP of 12.47, 24 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid) is sourced from PubChem (CID 158927425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).