[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium

C16H22N9O+ — CID 143890460

IUPAC[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cccc(Nc2nc(NCCCN)ncc2C(N)=O)c1
InChIInChI=1S/C16H21N9O/c17-5-2-7-20-16-21-10-13(14(19)26)15(24-16)23-11-3-1-4-12(9-11)25-22-8-6-18/h1,3-4,6,8-10,18,25H,2,5,7,17H2,(H2,19,26)(H2,20,21,23,24)/p+1/b18-6+,22-8-
InChIKeyYNNNFQNVCBYXMH-SFKUMIQRSA-O
MW356.41 g/mol
LogP-0.09
Rot. Bonds10

About [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium

[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium (PubChem CID 143890460) has the molecular formula C16H22N9O+ and a molecular weight of 356.41 g/mol. Its IUPAC name is [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium.

Molecular Properties

Compound Name[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
PubChem CID143890460
Molecular FormulaC16H22N9O+
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cccc(Nc2nc(NCCCN)ncc2C(N)=O)c1
InChIInChI=1S/C16H21N9O/c17-5-2-7-20-16-21-10-13(14(19)26)15(24-16)23-11-3-1-4-12(9-11)25-22-8-6-18/h1,3-4,6,8-10,18,25H,2,5,7,17H2,(H2,19,26)(H2,20,21,23,24)/p+1/b18-6+,22-8-
InChIKeyYNNNFQNVCBYXMH-SFKUMIQRSA-O
XLogP-0.09
TPSA171.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 147655393
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271
[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890343
[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
CID 163891415
2-(2-aminoethylamino)-4-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 15458392
[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
3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid
CID 18460852
[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890643
2-(2-aminoethylamino)-4-anilinopyrimidine-5-carboxamide
CID 22958832
[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890615
[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-(trifluoromethyl)anilino]pyrimidine-5-carboxamide;dihydrochloride
CID 90664659

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The IUPAC name of [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium (CID 143890460) is [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium.
What is the SMILES notation for [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The canonical SMILES for [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium is [H]/N=C/C=N\[NH2+]c1cccc(Nc2nc(NCCCN)ncc2C(N)=O)c1.
What is the InChIKey of [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The InChIKey is YNNNFQNVCBYXMH-SFKUMIQRSA-O. The full InChI is InChI=1S/C16H21N9O/c17-5-2-7-20-16-21-10-13(14(19)26)15(24-16)23-11-3-1-4-12(9-11)25-22-8-6-18/h1,3-4,6,8-10,18,25H,2,5,7,17H2,(H2,19,26)(H2,20,21,23,24)/p+1/b18-6+,22-8-.
What are the key properties of [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium has a molecular weight of 356.41 g/mol, XLogP of -0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium is sourced from PubChem (CID 143890460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).