N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine

C12H18ClN3S — CID 106125796

IUPACN-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(NCC2CCC(Cl)CC2)ncn1
InChIInChI=1S/C12H18ClN3S/c1-17-12-6-11(15-8-16-12)14-7-9-2-4-10(13)5-3-9/h6,8-10H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyYOMYESGPBDDKHR-UHFFFAOYSA-N
MW271.82 g/mol
LogP3.41
Rot. Bonds4

About N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine

N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 106125796) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID106125796
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(NCC2CCC(Cl)CC2)ncn1
InChIInChI=1S/C12H18ClN3S/c1-17-12-6-11(15-8-16-12)14-7-9-2-4-10(13)5-3-9/h6,8-10H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyYOMYESGPBDDKHR-UHFFFAOYSA-N
XLogP3.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972538
4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106130861
N-[(2-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine
CID 106973738
2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106972880
N-(2,2-dicyclopropylethyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972899
N-cyclopentyl-6-methylsulfanylpyrimidin-4-amine
CID 106972534
N-(2-methylpropyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972533
N-(cyclobutylmethyl)-6-fluoropyrimidin-4-amine
CID 115416489
1-N-(6-methylsulfanylpyrimidin-4-yl)propane-1,2-diamine
CID 106973229
N-(cyclopropylmethyl)-6-(fluoromethyl)pyrimidin-4-amine
CID 126849132
6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 106972565
N-[(4-chlorocyclohexyl)methyl]-5,6-dimethylpyrazin-2-amine
CID 106126001

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine (CID 106125796) is N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine is CSc1cc(NCC2CCC(Cl)CC2)ncn1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is YOMYESGPBDDKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-17-12-6-11(15-8-16-12)14-7-9-2-4-10(13)5-3-9/h6,8-10H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine?
N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 271.82 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 106125796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).