6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one

C12H17F2N4O2+ — CID 177233962

IUPAC6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
SMILESCc1[nH+]c(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/p+1
InChIKeyDQRQQRHRJWFPOS-UHFFFAOYSA-O
MW287.29 g/mol
LogP1.90
Rot. Bonds3

About 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one

6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one (PubChem CID 177233962) has the molecular formula C12H17F2N4O2+ and a molecular weight of 287.29 g/mol. Its IUPAC name is 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one.

Molecular Properties

Compound Name6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
PubChem CID177233962
Molecular FormulaC12H17F2N4O2+
Molecular Weight287.29 g/mol
Exact Mass287.13
IUPAC Name6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
SMILESCc1[nH+]c(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/p+1
InChIKeyDQRQQRHRJWFPOS-UHFFFAOYSA-O
XLogP1.90
TPSA77.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
6-[(4,4-Difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-4-one
CID 177233963

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one?
The IUPAC name of 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one (CID 177233962) is 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one.
What is the SMILES notation for 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one?
The canonical SMILES for 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one is Cc1[nH+]c(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-1-ium-4-one?
The InChIKey is DQRQQRHRJWFPOS-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one?
6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one has a molecular weight of 287.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one is sourced from PubChem (CID 177233962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).