methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate

C16H13N5O3 — CID 168549431

IUPACmethyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C16H13N5O3/c1-20-8-19-12-4-3-10(5-11(12)15(20)22)21-7-9(6-17)13(18)14(21)16(23)24-2/h3-5,7-8H,18H2,1-2H3
InChIKeyWVCFJTVWQNUVIV-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.96
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate (PubChem CID 168549431) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
PubChem CID168549431
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Namemethyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C16H13N5O3/c1-20-8-19-12-4-3-10(5-11(12)15(20)22)21-7-9(6-17)13(18)14(21)16(23)24-2/h3-5,7-8H,18H2,1-2H3
InChIKeyWVCFJTVWQNUVIV-UHFFFAOYSA-N
XLogP0.96
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
CID 168547229
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168548994
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate (CID 168549431) is methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate?
The InChIKey is WVCFJTVWQNUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-20-8-19-12-4-3-10(5-11(12)15(20)22)21-7-9(6-17)13(18)14(21)16(23)24-2/h3-5,7-8H,18H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168549431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).