5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one

C11H16ClN3OS — CID 136730579

IUPAC5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCCC(Nc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C11H16ClN3OS/c1-17-8-4-2-3-7(5-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16)
InChIKeySIIYLVXAJXCHDD-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.51
Rot. Bonds3

About 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136730579) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136730579
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCCC(Nc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C11H16ClN3OS/c1-17-8-4-2-3-7(5-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16)
InChIKeySIIYLVXAJXCHDD-UHFFFAOYSA-N
XLogP2.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730576
5-iodo-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730580
4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730582
5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762613
5-chloro-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778313
5-iodo-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778314
4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778316
5-chloro-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778323
5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778324
4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778326
5-chloro-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778332
5-chloro-4-[(3-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778335

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (CID 136730579) is 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is CSC1CCCC(Nc2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is SIIYLVXAJXCHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-17-8-4-2-3-7(5-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 273.79 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).