5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one

C12H18ClN3OS — CID 136762613

IUPAC5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2Cl)CCCCC1
InChIInChI=1S/C12H18ClN3OS/c1-18-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyMMLKMIMLNZHPFT-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.90
Rot. Bonds4

About 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one

5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136762613) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136762613
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2Cl)CCCCC1
InChIInChI=1S/C12H18ClN3OS/c1-18-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyMMLKMIMLNZHPFT-UHFFFAOYSA-N
XLogP2.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
CID 114791186
5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730579
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762586
5-chloro-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762595
5-chloro-4-[(1-methylsulfanylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136762603
5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762615
4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762618
5-bromo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762619
5-chloro-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778313
5-chloro-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778323
5-chloro-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794534
5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896823

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136762613) is 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CSC1(CNc2nc[nH]c(=O)c2Cl)CCCCC1.
What is the InChIKey of 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is MMLKMIMLNZHPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-18-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 287.82 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).