N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

C13H21N3O3S — CID 61246492

IUPACN-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(CO)CC(C)C
InChIInChI=1S/C13H21N3O3S/c1-7(2)5-9(6-17)15-11(18)10-8(3)14-13(19)16-12(10)20-4/h7,9,17H,5-6H2,1-4H3,(H,15,18)(H,14,16,19)
InChIKeySSOGYWIVSJDIJV-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.94
Rot. Bonds6

About N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 61246492) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
PubChem CID61246492
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(CO)CC(C)C
InChIInChI=1S/C13H21N3O3S/c1-7(2)5-9(6-17)15-11(18)10-8(3)14-13(19)16-12(10)20-4/h7,9,17H,5-6H2,1-4H3,(H,15,18)(H,14,16,19)
InChIKeySSOGYWIVSJDIJV-UHFFFAOYSA-N
XLogP0.94
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (CID 61246492) is N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is CSc1nc(=O)[nH]c(C)c1C(=O)NC(CO)CC(C)C.
What is the InChIKey of N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is SSOGYWIVSJDIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-7(2)5-9(6-17)15-11(18)10-8(3)14-13(19)16-12(10)20-4/h7,9,17H,5-6H2,1-4H3,(H,15,18)(H,14,16,19).
What are the key properties of N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 61246492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).