5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine

C14H15BrClN3S — CID 114793039

IUPAC5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15BrClN3S/c1-2-7-17-14-18-8-12(15)13(19-14)20-9-10-3-5-11(16)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,17,18,19)
InChIKeyCMVJKSYSODLWNX-UHFFFAOYSA-N
MW372.72 g/mol
LogP5.01
Rot. Bonds6

About 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine

5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine (PubChem CID 114793039) has the molecular formula C14H15BrClN3S and a molecular weight of 372.72 g/mol. Its IUPAC name is 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine
PubChem CID114793039
Molecular FormulaC14H15BrClN3S
Molecular Weight372.72 g/mol
Exact Mass370.99
IUPAC Name5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15BrClN3S/c1-2-7-17-14-18-8-12(15)13(19-14)20-9-10-3-5-11(16)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,17,18,19)
InChIKeyCMVJKSYSODLWNX-UHFFFAOYSA-N
XLogP5.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.72
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
CID 114793007
4-[(2-chlorophenyl)methylsulfanyl]-5-fluoro-N-propylpyrimidin-2-amine
CID 103291569
5-bromo-N-propyl-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 80889111
5-bromo-4-(1,3-oxazol-2-ylsulfanyl)-N-propylpyrimidin-2-amine
CID 106928329
5-bromo-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890895
5-bromo-4-(3-chlorophenoxy)-N-propylpyrimidin-2-amine
CID 80869526
5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 113432001
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
5-bromo-4-(2,4-difluorophenoxy)-N-propylpyrimidin-2-amine
CID 80862949
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
CID 80873963

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine (CID 114793039) is 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine is CCCNc1ncc(Br)c(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine?
The InChIKey is CMVJKSYSODLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3S/c1-2-7-17-14-18-8-12(15)13(19-14)20-9-10-3-5-11(16)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine?
5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine has a molecular weight of 372.72 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 114793039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).