4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine

C12H12ClN3S — CID 67260945

IUPAC4-[1-(2-chlorophenyl)sulfanylethyl]pyrimidin-2-amine
SMILESCC(C1=NC(=NC=C1)N)SC2=CC=CC=C2Cl
InChIInChI=1S/C12H12ClN3S/c1-8(10-6-7-15-12(14)16-10)17-11-5-3-2-4-9(11)13/h2-8H,1H3,(H2,14,15,16)
InChIKeySRTMZYGFNSISCV-UHFFFAOYSA-N
MW265.76 g/mol
LogP2.90
Rot. Bonds3

About 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine

4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine (PubChem CID 67260945) has the molecular formula C12H12ClN3S and a molecular weight of 265.76 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)sulfanylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine
PubChem CID67260945
Molecular FormulaC12H12ClN3S
Molecular Weight265.76 g/mol
Exact Mass265.04
IUPAC Name4-[1-(2-chlorophenyl)sulfanylethyl]pyrimidin-2-amine
SMILESCC(C1=NC(=NC=C1)N)SC2=CC=CC=C2Cl
InChIInChI=1S/C12H12ClN3S/c1-8(10-6-7-15-12(14)16-10)17-11-5-3-2-4-9(11)13/h2-8H,1H3,(H2,14,15,16)
InChIKeySRTMZYGFNSISCV-UHFFFAOYSA-N
XLogP2.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity242

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-5-(phenylthio)pyrimidin-2-amine
CID 2745353
(S)-2-(3-(2-chloro-4-fluorophenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334444
N-(6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinyl)-N-methylamine
CID 1476642
5-[(4-Chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinylamine
CID 1475314
4-Chlorophenyl [6-(methylsulfanyl)-2-(2-pyridinyl)-4-pyrimidinyl]methyl sulfide
CID 1471760
4-Chloro-6-(thiophen-2-yl)pyrimidine
CID 24902111
2,5-dichloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2218577
4-[5-(4-Chlorophenyl)sulfonyl-4-methylpyrimidin-2-yl]thiomorpholine
CID 2819306
2-(3-Chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine
CID 172436575
6-Chloro-2-[(4-chloro-2-pyridyl)methylsulfanyl]pyrimidin-4-amine
CID 492712
6-Chloro-2-[(4-phenylsulfanyl-2-pyridyl)methylsulfanyl]pyrimidin-4-amine
CID 492717
6-Chloro-2-[1-(2-pyridyl)ethylsulfanyl]pyrimidin-4-amine
CID 492831

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine (CID 67260945) is 4-[1-(2-chlorophenyl)sulfanylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine is CC(C1=NC(=NC=C1)N)SC2=CC=CC=C2Cl.
What is the InChIKey of 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine?
The InChIKey is SRTMZYGFNSISCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8(10-6-7-15-12(14)16-10)17-11-5-3-2-4-9(11)13/h2-8H,1H3,(H2,14,15,16).
What are the key properties of 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine?
4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine has a molecular weight of 265.76 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-Chlorophenyl)sulfanylethyl]pyrimidin-2-amine is sourced from PubChem (CID 67260945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).