[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium

C19H26N9O2+ — CID 147655393

IUPAC[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
SMILES[H]/N=C/C=N[NH2+]c1cccc(Nc2nc(NC(CC(C)C)C(N)=O)ncc2C(N)=O)c1
InChIInChI=1S/C19H25N9O2/c1-11(2)8-15(17(22)30)26-19-23-10-14(16(21)29)18(27-19)25-12-4-3-5-13(9-12)28-24-7-6-20/h3-7,9-11,15,20,28H,8H2,1-2H3,(H2,21,29)(H2,22,30)(H2,23,25,26,27)/p+1/b20-6+,24-7?
InChIKeyGKHPGKWKEQQGOX-KMDJXRLPSA-O
MW412.48 g/mol
LogP0.46
Rot. Bonds11

About [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium

[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium (PubChem CID 147655393) has the molecular formula C19H26N9O2+ and a molecular weight of 412.48 g/mol. Its IUPAC name is [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium.

Molecular Properties

Compound Name[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
PubChem CID147655393
Molecular FormulaC19H26N9O2+
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
SMILES[H]/N=C/C=N[NH2+]c1cccc(Nc2nc(NC(CC(C)C)C(N)=O)ncc2C(N)=O)c1
InChIInChI=1S/C19H25N9O2/c1-11(2)8-15(17(22)30)26-19-23-10-14(16(21)29)18(27-19)25-12-4-3-5-13(9-12)28-24-7-6-20/h3-7,9-11,15,20,28H,8H2,1-2H3,(H2,21,29)(H2,22,30)(H2,23,25,26,27)/p+1/b20-6+,24-7?
InChIKeyGKHPGKWKEQQGOX-KMDJXRLPSA-O
XLogP0.46
TPSA188.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

Analyze [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890460
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57480312
[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-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
CID 67003038
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(3H-indol-5-ylamino)pyrimidine-5-carboxamide
CID 161460931
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271
4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide
CID 70952856
[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
CID 163891415
[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890643
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide
CID 67002554
[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890343
[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890615

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium?
The IUPAC name of [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium (CID 147655393) is [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium.
What is the SMILES notation for [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium?
The canonical SMILES for [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium is [H]/N=C/C=N[NH2+]c1cccc(Nc2nc(NC(CC(C)C)C(N)=O)ncc2C(N)=O)c1.
What is the InChIKey of [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium?
The InChIKey is GKHPGKWKEQQGOX-KMDJXRLPSA-O. The full InChI is InChI=1S/C19H25N9O2/c1-11(2)8-15(17(22)30)26-19-23-10-14(16(21)29)18(27-19)25-12-4-3-5-13(9-12)28-24-7-6-20/h3-7,9-11,15,20,28H,8H2,1-2H3,(H2,21,29)(H2,22,30)(H2,23,25,26,27)/p+1/b20-6+,24-7?.
What are the key properties of [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium?
[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium has a molecular weight of 412.48 g/mol, XLogP of 0.46, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium is sourced from PubChem (CID 147655393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).