N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide

C22H23Cl2N9O2 — CID 69307517

IUPACN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide
SMILESC/C(=N\C1CC1)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2N9O2/c1-12(29-14-3-4-14)30-17-11-28-22(32-20(17)15-5-2-13(23)10-16(15)24)27-9-8-26-19-7-6-18(33(34)35)21(25)31-19/h2,5-7,10-11,14H,3-4,8-9H2,1H3,(H,29,30)(H3,25,26,31)(H,27,28,32)
InChIKeyQQWRVKKDLZURLH-UHFFFAOYSA-N
MW516.39 g/mol
LogP4.85
Rot. Bonds9

About N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide

N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide (PubChem CID 69307517) has the molecular formula C22H23Cl2N9O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide.

Molecular Properties

Compound NameN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide
PubChem CID69307517
Molecular FormulaC22H23Cl2N9O2
Molecular Weight516.39 g/mol
Exact Mass515.14
IUPAC NameN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide
SMILESC/C(=N\C1CC1)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2N9O2/c1-12(29-14-3-4-14)30-17-11-28-22(32-20(17)15-5-2-13(23)10-16(15)24)27-9-8-26-19-7-6-18(33(34)35)21(25)31-19/h2,5-7,10-11,14H,3-4,8-9H2,1H3,(H,29,30)(H3,25,26,31)(H,27,28,32)
InChIKeyQQWRVKKDLZURLH-UHFFFAOYSA-N
XLogP4.85
TPSA156.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide?
The IUPAC name of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide (CID 69307517) is N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide.
What is the SMILES notation for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide?
The canonical SMILES for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide is C/C(=N\C1CC1)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide?
The InChIKey is QQWRVKKDLZURLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N9O2/c1-12(29-14-3-4-14)30-17-11-28-22(32-20(17)15-5-2-13(23)10-16(15)24)27-9-8-26-19-7-6-18(33(34)35)21(25)31-19/h2,5-7,10-11,14H,3-4,8-9H2,1H3,(H,29,30)(H3,25,26,31)(H,27,28,32).
What are the key properties of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide?
N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide has a molecular weight of 516.39 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide is sourced from PubChem (CID 69307517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).