4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine

C13H14ClN3S — CID 80888094

IUPAC4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3S/c1-2-8-15-13-16-9-7-12(17-13)18-11-5-3-10(14)4-6-11/h3-7,9H,2,8H2,1H3,(H,15,16,17)
InChIKeyGPYAZBKYRBWPHC-UHFFFAOYSA-N
MW279.80 g/mol
LogP4.10
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine

4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine (PubChem CID 80888094) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
PubChem CID80888094
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3S/c1-2-8-15-13-16-9-7-12(17-13)18-11-5-3-10(14)4-6-11/h3-7,9H,2,8H2,1H3,(H,15,16,17)
InChIKeyGPYAZBKYRBWPHC-UHFFFAOYSA-N
XLogP4.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
CID 80891234
4-naphthalen-2-ylsulfanyl-N-propylpyrimidin-2-amine
CID 80873237
6-(4-chlorophenyl)sulfanyl-N-propylpyridin-2-amine
CID 80887449
4-propan-2-ylsulfanyl-N-propylpyrimidin-2-amine
CID 80886291
N-ethyl-4-pyridin-4-ylsulfanylpyrimidin-2-amine
CID 80891030
4-butylsulfanyl-N-propylpyrimidin-2-amine
CID 80884560
4-(3-methylbutylsulfanyl)-N-propylpyrimidin-2-amine
CID 107766037
3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 80890566
4-(furan-2-ylmethylsulfanyl)-N-propylpyrimidin-2-amine
CID 80893880
4-(dimethoxymethyl)-N-propylpyrimidin-2-amine
CID 146441293
4-(3-chloro-4-fluorophenyl)-N-propylpyrimidin-2-amine
CID 113324799
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 80882835

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine (CID 80888094) is 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine is CCCNc1nccc(Sc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
The InChIKey is GPYAZBKYRBWPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-2-8-15-13-16-9-7-12(17-13)18-11-5-3-10(14)4-6-11/h3-7,9H,2,8H2,1H3,(H,15,16,17).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine has a molecular weight of 279.80 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80888094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).