[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea

C9H14N8O4 — CID 137048086

IUPAC[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea
SMILESC/C(CN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-])=N/NC(N)=O
InChIInChI=1S/C9H14N8O4/c1-4(14-15-9(11)19)3-16(2)6-5(17(20)21)7(18)13-8(10)12-6/h3H2,1-2H3,(H3,11,15,19)(H3,10,12,13,18)/b14-4-
InChIKeyCAYUYYCGVYECQR-CPSFFCFKSA-N
MW298.26 g/mol
LogP-1.26
Rot. Bonds5

About [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea

[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea (PubChem CID 137048086) has the molecular formula C9H14N8O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea
PubChem CID137048086
Molecular FormulaC9H14N8O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea
SMILESC/C(CN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-])=N/NC(N)=O
InChIInChI=1S/C9H14N8O4/c1-4(14-15-9(11)19)3-16(2)6-5(17(20)21)7(18)13-8(10)12-6/h3H2,1-2H3,(H3,11,15,19)(H3,10,12,13,18)/b14-4-
InChIKeyCAYUYYCGVYECQR-CPSFFCFKSA-N
XLogP-1.26
TPSA185.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea 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

methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate
CID 136911341
2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
CID 136650976
2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135689382
2-amino-5-nitro-4-sulfanyl-1H-pyrimidin-6-one
CID 12737126
ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 59302656
2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one;hydrochloride
CID 135689385
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
CID 14893043
2-hydroxy-4-methyl-5-nitro-6-oxo-1H-pyridine-3-carboxamide
CID 12531021
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
N-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 135454048
2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 155776253

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea?
The IUPAC name of [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea (CID 137048086) is [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea?
The canonical SMILES for [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea is C/C(CN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-])=N/NC(N)=O.
What is the InChIKey of [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea?
The InChIKey is CAYUYYCGVYECQR-CPSFFCFKSA-N. The full InChI is InChI=1S/C9H14N8O4/c1-4(14-15-9(11)19)3-16(2)6-5(17(20)21)7(18)13-8(10)12-6/h3H2,1-2H3,(H3,11,15,19)(H3,10,12,13,18)/b14-4-.
What are the key properties of [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea?
[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea has a molecular weight of 298.26 g/mol, XLogP of -1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea is sourced from PubChem (CID 137048086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).