5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine

C13H15ClN4S — CID 80767890

IUPAC5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2cccc(SC)c2)n1
InChIInChI=1S/C13H15ClN4S/c1-3-15-13-16-8-11(14)12(18-13)17-9-5-4-6-10(7-9)19-2/h4-8H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyRZGQKVIEBTYOLX-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.03
Rot. Bonds5

About 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine (PubChem CID 80767890) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
PubChem CID80767890
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2cccc(SC)c2)n1
InChIInChI=1S/C13H15ClN4S/c1-3-15-13-16-8-11(14)12(18-13)17-9-5-4-6-10(7-9)19-2/h4-8H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyRZGQKVIEBTYOLX-UHFFFAOYSA-N
XLogP4.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-N-ethyl-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 80760360
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760116
5-chloro-4-N-(2,3-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80797692
4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 82862437
5-chloro-4-N-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 80768239
5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
CID 107647139
5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824592
6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80767948
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
5-chloro-2-N-ethyl-4-N-[2-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80788298

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine (CID 80767890) is 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(Nc2cccc(SC)c2)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is RZGQKVIEBTYOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-3-15-13-16-8-11(14)12(18-13)17-9-5-4-6-10(7-9)19-2/h4-8H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 294.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80767890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).