N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C16H17N3O3S — CID 46985325

IUPACN-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCSc1ccc(CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C16H17N3O3S/c1-23-12-6-2-10(3-7-12)9-19(11-4-5-11)15(21)13-8-14(20)18-16(22)17-13/h2-3,6-8,11H,4-5,9H2,1H3,(H2,17,18,20,22)
InChIKeyOCDRISWJILLUHR-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.59
Rot. Bonds5

About N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 46985325) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID46985325
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCSc1ccc(CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C16H17N3O3S/c1-23-12-6-2-10(3-7-12)9-19(11-4-5-11)15(21)13-8-14(20)18-16(22)17-13/h2-3,6-8,11H,4-5,9H2,1H3,(H2,17,18,20,22)
InChIKeyOCDRISWJILLUHR-UHFFFAOYSA-N
XLogP1.59
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 46985325) is N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is CSc1ccc(CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is OCDRISWJILLUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-23-12-6-2-10(3-7-12)9-19(11-4-5-11)15(21)13-8-14(20)18-16(22)17-13/h2-3,6-8,11H,4-5,9H2,1H3,(H2,17,18,20,22).
What are the key properties of N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 46985325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).