6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one

C12H16F2N4O2 — CID 177233963

IUPAC6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one
SMILESCc1nc(NC2CCC(F)(F)CC2)c(N=O)c(=O)n1C
InChIInChI=1S/C12H16F2N4O2/c1-7-15-10(9(17-20)11(19)18(7)2)16-8-3-5-12(13,14)6-4-8/h8,16H,3-6H2,1-2H3
InChIKeyDQRQQRHRJWFPOS-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.48
Rot. Bonds3

About 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one

6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one (PubChem CID 177233963) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one.

Molecular Properties

Compound Name6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one
PubChem CID177233963
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one
SMILESCc1nc(NC2CCC(F)(F)CC2)c(N=O)c(=O)n1C
InChIInChI=1S/C12H16F2N4O2/c1-7-15-10(9(17-20)11(19)18(7)2)16-8-3-5-12(13,14)6-4-8/h8,16H,3-6H2,1-2H3
InChIKeyDQRQQRHRJWFPOS-UHFFFAOYSA-N
XLogP2.48
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(Difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
CID 136633617
6-[(4,4-Difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
CID 177233962
5-Amino-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
CID 177234014
8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione
CID 177234070

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one?
The IUPAC name of 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one (CID 177233963) is 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one.
What is the SMILES notation for 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one?
The canonical SMILES for 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one is Cc1nc(NC2CCC(F)(F)CC2)c(N=O)c(=O)n1C.
What is the InChIKey of 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one?
The InChIKey is DQRQQRHRJWFPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-7-15-10(9(17-20)11(19)18(7)2)16-8-3-5-12(13,14)6-4-8/h8,16H,3-6H2,1-2H3.
What are the key properties of 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one?
6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one has a molecular weight of 286.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one is sourced from PubChem (CID 177233963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).