1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide

C16H13N5O4 — CID 137198495

IUPAC1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide
SMILESCNC(=O)C1(CC#N)N=C(c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21
InChIInChI=1S/C16H13N5O4/c1-18-14(24)16(6-7-17)9-5-3-2-4-8(9)11(21-16)10-12(22)19-15(25)20-13(10)23/h2-5H,6H2,1H3,(H,18,24)(H3,19,20,22,23,25)
InChIKeyMQFQLWRRTWYTKI-UHFFFAOYSA-N
MW339.31 g/mol
LogP-0.53
Rot. Bonds3

About 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide

1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide (PubChem CID 137198495) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide.

Molecular Properties

Compound Name1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide
PubChem CID137198495
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide
SMILESCNC(=O)C1(CC#N)N=C(c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21
InChIInChI=1S/C16H13N5O4/c1-18-14(24)16(6-7-17)9-5-3-2-4-8(9)11(21-16)10-12(22)19-15(25)20-13(10)23/h2-5H,6H2,1H3,(H,18,24)(H3,19,20,22,23,25)
InChIKeyMQFQLWRRTWYTKI-UHFFFAOYSA-N
XLogP-0.53
TPSA151.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide 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 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide?
The IUPAC name of 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide (CID 137198495) is 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide.
What is the SMILES notation for 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide?
The canonical SMILES for 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide is CNC(=O)C1(CC#N)N=C(c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21.
What is the InChIKey of 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide?
The InChIKey is MQFQLWRRTWYTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-18-14(24)16(6-7-17)9-5-3-2-4-8(9)11(21-16)10-12(22)19-15(25)20-13(10)23/h2-5H,6H2,1H3,(H,18,24)(H3,19,20,22,23,25).
What are the key properties of 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide?
1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide has a molecular weight of 339.31 g/mol, XLogP of -0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide is sourced from PubChem (CID 137198495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).