2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine

C12H12ClN3S — CID 114044347

IUPAC2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
SMILESCc1cccc(CSc2nc(Cl)ncc2N)c1
InChIInChI=1S/C12H12ClN3S/c1-8-3-2-4-9(5-8)7-17-11-10(14)6-15-12(13)16-11/h2-6H,7,14H2,1H3
InChIKeyVELDECUYYYWDRB-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.31
Rot. Bonds3

About 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine

2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine (PubChem CID 114044347) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine.

Molecular Properties

Compound Name2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
PubChem CID114044347
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
SMILESCc1cccc(CSc2nc(Cl)ncc2N)c1
InChIInChI=1S/C12H12ClN3S/c1-8-3-2-4-9(5-8)7-17-11-10(14)6-15-12(13)16-11/h2-6H,7,14H2,1H3
InChIKeyVELDECUYYYWDRB-UHFFFAOYSA-N
XLogP3.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 79072442
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237
2-chloro-4-[(4-chlorophenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044368
2-chloro-6-ethyl-4-[(3-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 103323026
4-[(3-methylphenyl)methylsulfanyl]quinolin-3-amine
CID 103963903
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
6-[(3-methylphenyl)methylsulfanyl]pyridin-2-amine
CID 80652578
2-ethyl-5-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80995752
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 66081378
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-propan-2-ylpyrimidine
CID 63730826
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine?
The IUPAC name of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine (CID 114044347) is 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine.
What is the SMILES notation for 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine?
The canonical SMILES for 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine is Cc1cccc(CSc2nc(Cl)ncc2N)c1.
What is the InChIKey of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine?
The InChIKey is VELDECUYYYWDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8-3-2-4-9(5-8)7-17-11-10(14)6-15-12(13)16-11/h2-6H,7,14H2,1H3.
What are the key properties of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine?
2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine has a molecular weight of 265.77 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine is sourced from PubChem (CID 114044347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).