N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide

C16H14N4O3 — CID 70773424

IUPACN-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H14N4O3/c1-20(15(22)13-7-14(21)19-16(23)18-13)9-11-4-2-3-10-8-17-6-5-12(10)11/h2-8H,9H2,1H3,(H2,18,19,21,23)
InChIKeyBGDUDLREWZGRGB-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.88
Rot. Bonds3

About N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 70773424) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID70773424
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H14N4O3/c1-20(15(22)13-7-14(21)19-16(23)18-13)9-11-4-2-3-10-8-17-6-5-12(10)11/h2-8H,9H2,1H3,(H2,18,19,21,23)
InChIKeyBGDUDLREWZGRGB-UHFFFAOYSA-N
XLogP0.88
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 70773424) is N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide is CN(Cc1cccc2cnccc12)C(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is BGDUDLREWZGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-20(15(22)13-7-14(21)19-16(23)18-13)9-11-4-2-3-10-8-17-6-5-12(10)11/h2-8H,9H2,1H3,(H2,18,19,21,23).
What are the key properties of N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 70773424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).