4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine

C13H13Cl2N3S — CID 80891234

IUPAC4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(Sc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H13Cl2N3S/c1-2-6-16-13-17-7-5-12(18-13)19-9-3-4-10(14)11(15)8-9/h3-5,7-8H,2,6H2,1H3,(H,16,17,18)
InChIKeyZIAKMZJCNWKOQV-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.76
Rot. Bonds5

About 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine

4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine (PubChem CID 80891234) has the molecular formula C13H13Cl2N3S and a molecular weight of 314.24 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
PubChem CID80891234
Molecular FormulaC13H13Cl2N3S
Molecular Weight314.24 g/mol
Exact Mass313.02
IUPAC Name4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(Sc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H13Cl2N3S/c1-2-6-16-13-17-7-5-12(18-13)19-9-3-4-10(14)11(15)8-9/h3-5,7-8H,2,6H2,1H3,(H,16,17,18)
InChIKeyZIAKMZJCNWKOQV-UHFFFAOYSA-N
XLogP4.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
CID 80888094
4-naphthalen-2-ylsulfanyl-N-propylpyrimidin-2-amine
CID 80873237
4-propan-2-ylsulfanyl-N-propylpyrimidin-2-amine
CID 80886291
4-butylsulfanyl-N-propylpyrimidin-2-amine
CID 80884560
4-(3-methylbutylsulfanyl)-N-propylpyrimidin-2-amine
CID 107766037
4-N-(2,5-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80769305
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 80882835
N-ethyl-4-pyridin-4-ylsulfanylpyrimidin-2-amine
CID 80891030
4-(3-chloro-4-fluorophenyl)-N-propylpyrimidin-2-amine
CID 113324799
3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 80890566
4-(furan-2-ylmethylsulfanyl)-N-propylpyrimidin-2-amine
CID 80893880
2-N-[2-(2,4-dichlorophenyl)ethyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881814

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine (CID 80891234) is 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine is CCCNc1nccc(Sc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
The InChIKey is ZIAKMZJCNWKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3S/c1-2-6-16-13-17-7-5-12(18-13)19-9-3-4-10(14)11(15)8-9/h3-5,7-8H,2,6H2,1H3,(H,16,17,18).
What are the key properties of 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine?
4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine has a molecular weight of 314.24 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80891234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).