(Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C17H19N5O4 — CID 137316005

IUPAC(Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCNc1nc(N)[nH]c(=O)c1/C(=C\C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H19N5O4/c1-20-15-13(16(23)22-17(19)21-15)10(5-6-18)9-7-11(24-2)14(26-4)12(8-9)25-3/h5,7-8H,1-4H3,(H4,19,20,21,22,23)/b10-5-
InChIKeyJLGVFYZWZUPTAZ-YHYXMXQVSA-N
MW357.37 g/mol
LogP1.37
Rot. Bonds6

About (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 137316005) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID137316005
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name(Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCNc1nc(N)[nH]c(=O)c1/C(=C\C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H19N5O4/c1-20-15-13(16(23)22-17(19)21-15)10(5-6-18)9-7-11(24-2)14(26-4)12(8-9)25-3/h5,7-8H,1-4H3,(H4,19,20,21,22,23)/b10-5-
InChIKeyJLGVFYZWZUPTAZ-YHYXMXQVSA-N
XLogP1.37
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile 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 (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 137316005) is (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is CNc1nc(N)[nH]c(=O)c1/C(=C\C#N)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is JLGVFYZWZUPTAZ-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-20-15-13(16(23)22-17(19)21-15)10(5-6-18)9-7-11(24-2)14(26-4)12(8-9)25-3/h5,7-8H,1-4H3,(H4,19,20,21,22,23)/b10-5-.
What are the key properties of (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 357.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 137316005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).