methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate

C18H23N9O6 — CID 136911341

IUPACmethyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC/C(CNc2nc(N)[nH]c(=O)c2[N+](=O)[O-])=N/NC(N)=O)cc1
InChIInChI=1S/C18H23N9O6/c1-26(12-5-3-10(4-6-12)16(29)33-2)8-7-11(24-25-18(20)30)9-21-14-13(27(31)32)15(28)23-17(19)22-14/h3-6H,7-9H2,1-2H3,(H3,20,25,30)(H4,19,21,22,23,28)/b24-11-
InChIKeyCXHJNGTTXSBKRL-MYKKPKGFSA-N
MW461.44 g/mol
LogP0.01
Rot. Bonds10

About methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate

methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate (PubChem CID 136911341) has the molecular formula C18H23N9O6 and a molecular weight of 461.44 g/mol. Its IUPAC name is methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate
PubChem CID136911341
Molecular FormulaC18H23N9O6
Molecular Weight461.44 g/mol
Exact Mass461.18
IUPAC Namemethyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC/C(CNc2nc(N)[nH]c(=O)c2[N+](=O)[O-])=N/NC(N)=O)cc1
InChIInChI=1S/C18H23N9O6/c1-26(12-5-3-10(4-6-12)16(29)33-2)8-7-11(24-25-18(20)30)9-21-14-13(27(31)32)15(28)23-17(19)22-14/h3-6H,7-9H2,1-2H3,(H3,20,25,30)(H4,19,21,22,23,28)/b24-11-
InChIKeyCXHJNGTTXSBKRL-MYKKPKGFSA-N
XLogP0.01
TPSA223.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate?
The IUPAC name of methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate (CID 136911341) is methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate.
What is the SMILES notation for methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate?
The canonical SMILES for methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate is COC(=O)c1ccc(N(C)CC/C(CNc2nc(N)[nH]c(=O)c2[N+](=O)[O-])=N/NC(N)=O)cc1.
What is the InChIKey of methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate?
The InChIKey is CXHJNGTTXSBKRL-MYKKPKGFSA-N. The full InChI is InChI=1S/C18H23N9O6/c1-26(12-5-3-10(4-6-12)16(29)33-2)8-7-11(24-25-18(20)30)9-21-14-13(27(31)32)15(28)23-17(19)22-14/h3-6H,7-9H2,1-2H3,(H3,20,25,30)(H4,19,21,22,23,28)/b24-11-.
What are the key properties of methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate?
methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate has a molecular weight of 461.44 g/mol, XLogP of 0.01, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3Z)-4-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]-3-(carbamoylhydrazinylidene)butyl]-methylamino]benzoate is sourced from PubChem (CID 136911341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).