[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium

C13H14BrN8O+ — CID 163891415

IUPAC[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
SMILES[H]/N=C/C=N[NH2+]c1cc(Br)cc(Nc2nc(N)ncc2C(N)=O)c1
InChIInChI=1S/C13H13BrN8O/c14-7-3-8(5-9(4-7)22-19-2-1-15)20-12-10(11(16)23)6-18-13(17)21-12/h1-6,15,22H,(H2,16,23)(H3,17,18,20,21)/p+1/b15-1+,19-2?
InChIKeyQBWBNPXDPJKTJP-SOXSICTMSA-O
MW378.21 g/mol
LogP0.49
Rot. Bonds6

About [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium

[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium (PubChem CID 163891415) has the molecular formula C13H14BrN8O+ and a molecular weight of 378.21 g/mol. Its IUPAC name is [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium.

Molecular Properties

Compound Name[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
PubChem CID163891415
Molecular FormulaC13H14BrN8O+
Molecular Weight378.21 g/mol
Exact Mass377.05
IUPAC Name[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
SMILES[H]/N=C/C=N[NH2+]c1cc(Br)cc(Nc2nc(N)ncc2C(N)=O)c1
InChIInChI=1S/C13H13BrN8O/c14-7-3-8(5-9(4-7)22-19-2-1-15)20-12-10(11(16)23)6-18-13(17)21-12/h1-6,15,22H,(H2,16,23)(H3,17,18,20,21)/p+1/b15-1+,19-2?
InChIKeyQBWBNPXDPJKTJP-SOXSICTMSA-O
XLogP0.49
TPSA159.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890460
[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890615
[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890643
[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 147655393
[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890343
[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 163913054
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 143890369
[3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890590
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide
CID 143890502
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 123511231

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium?
The IUPAC name of [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium (CID 163891415) is [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium.
What is the SMILES notation for [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium?
The canonical SMILES for [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium is [H]/N=C/C=N[NH2+]c1cc(Br)cc(Nc2nc(N)ncc2C(N)=O)c1.
What is the InChIKey of [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium?
The InChIKey is QBWBNPXDPJKTJP-SOXSICTMSA-O. The full InChI is InChI=1S/C13H13BrN8O/c14-7-3-8(5-9(4-7)22-19-2-1-15)20-12-10(11(16)23)6-18-13(17)21-12/h1-6,15,22H,(H2,16,23)(H3,17,18,20,21)/p+1/b15-1+,19-2?.
What are the key properties of [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium?
[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium has a molecular weight of 378.21 g/mol, XLogP of 0.49, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium is sourced from PubChem (CID 163891415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).