N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

C14H21N3O3S — CID 64911104

IUPACN-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC1CCCCC1O
InChIInChI=1S/C14H21N3O3S/c1-8-11(13(21-2)17-14(20)16-8)12(19)15-7-9-5-3-4-6-10(9)18/h9-10,18H,3-7H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyIPPCTSHWYKSIJG-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.08
Rot. Bonds4

About N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 64911104) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
PubChem CID64911104
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC1CCCCC1O
InChIInChI=1S/C14H21N3O3S/c1-8-11(13(21-2)17-14(20)16-8)12(19)15-7-9-5-3-4-6-10(9)18/h9-10,18H,3-7H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyIPPCTSHWYKSIJG-UHFFFAOYSA-N
XLogP1.08
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (CID 64911104) is N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is CSc1nc(=O)[nH]c(C)c1C(=O)NCC1CCCCC1O.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is IPPCTSHWYKSIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-8-11(13(21-2)17-14(20)16-8)12(19)15-7-9-5-3-4-6-10(9)18/h9-10,18H,3-7H2,1-2H3,(H,15,19)(H,16,17,20).
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 64911104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).