4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine

C12H10Cl2N2S — CID 66144593

IUPAC4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine
SMILESClCc1ccnc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10Cl2N2S/c13-7-10-5-6-15-12(16-10)8-17-11-3-1-9(14)2-4-11/h1-6H,7-8H2
InChIKeyKUORPCMEXAKFSB-UHFFFAOYSA-N
MW285.20 g/mol
LogP4.16
Rot. Bonds4

About 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine

4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine (PubChem CID 66144593) has the molecular formula C12H10Cl2N2S and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine
PubChem CID66144593
Molecular FormulaC12H10Cl2N2S
Molecular Weight285.20 g/mol
Exact Mass283.99
IUPAC Name4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine
SMILESClCc1ccnc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10Cl2N2S/c13-7-10-5-6-15-12(16-10)8-17-11-3-1-9(14)2-4-11/h1-6H,7-8H2
InChIKeyKUORPCMEXAKFSB-UHFFFAOYSA-N
XLogP4.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenylthio)-2-(pyridin-2-yl)pyrimidine
CID 11381029
4-(3-Chlorophenylthio)-2-(pyridin-2-yl)pyrimidine
CID 11460771
2-(4-Chloro-phenylsulfanylmethyl)-5,7-dimethyl-imidazo[1,2-a]pyrimidine
CID 739934
4-(3,4-Dichloro-phenylsulfanyl)-2-pyridin-2-yl-pyrimidine
CID 11771968
(6-Chloro-2-methyl-4-pyrimidinyl)methyl 4-chlorophenyl sulfone
CID 1476657
Pyrimidine, 2-(p-chlorophenylthio)-
CID 141302
N-(6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinyl)-N-methylamine
CID 1476642
4-(((4-Chlorophenyl)sulfanyl)methyl)-2-(2-pyridinyl)-6-(1-pyrrolidinyl)pyrimidine
CID 1489500
4-(4-Chlorophenylthio)-6-methyl-2-(pyridin-2-yl)pyrimidine
CID 2725933
4-(((4-Chlorophenyl)sulfanyl)methyl)-6-piperidino-2-(2-pyridinyl)pyrimidine
CID 3745211
5-[(4-Chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinylamine
CID 1475314
4-Chlorophenyl [6-(methylsulfanyl)-2-(2-pyridinyl)-4-pyrimidinyl]methyl sulfide
CID 1471760

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine (CID 66144593) is 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine is ClCc1ccnc(CSc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine?
The InChIKey is KUORPCMEXAKFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2S/c13-7-10-5-6-15-12(16-10)8-17-11-3-1-9(14)2-4-11/h1-6H,7-8H2.
What are the key properties of 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine?
4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine has a molecular weight of 285.20 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine is sourced from PubChem (CID 66144593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).