6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine

C13H20ClN3S — CID 80547154

IUPAC6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2CCC(C)CC2)n1
InChIInChI=1S/C13H20ClN3S/c1-9-3-5-10(6-4-9)8-15-12-7-11(14)16-13(17-12)18-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyOWHFDERRJGNTPX-UHFFFAOYSA-N
MW285.84 g/mol
LogP4.09
Rot. Bonds4

About 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80547154) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine
PubChem CID80547154
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2CCC(C)CC2)n1
InChIInChI=1S/C13H20ClN3S/c1-9-3-5-10(6-4-9)8-15-12-7-11(14)16-13(17-12)18-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyOWHFDERRJGNTPX-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
CID 80546827
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230
6-chloro-2-methylsulfanyl-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 97164952
6-chloro-2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 71643194
3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 114148540
6-hydrazinyl-N-[(3-methylcyclopentyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 107416021
6-chloro-2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 71643190
4-N-(cyclobutylmethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80782716
6-chloro-4-N-methyl-2-N-[(4-methylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 145055889
6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545295
6-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 80545786
1-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 80547172

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine (CID 80547154) is 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NCC2CCC(C)CC2)n1.
What is the InChIKey of 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is OWHFDERRJGNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S/c1-9-3-5-10(6-4-9)8-15-12-7-11(14)16-13(17-12)18-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 285.84 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80547154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).