4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine

C16H21ClN4 — CID 80737993

IUPAC4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
SMILESCCCc1c(NCC)ncnc1Nc1cccc(Cl)c1C
InChIInChI=1S/C16H21ClN4/c1-4-7-12-15(18-5-2)19-10-20-16(12)21-14-9-6-8-13(17)11(14)3/h6,8-10H,4-5,7H2,1-3H3,(H2,18,19,20,21)
InChIKeyAXVJTEJFPIVZPF-UHFFFAOYSA-N
MW304.83 g/mol
LogP4.57
Rot. Bonds6

About 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine

4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine (PubChem CID 80737993) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
PubChem CID80737993
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
SMILESCCCc1c(NCC)ncnc1Nc1cccc(Cl)c1C
InChIInChI=1S/C16H21ClN4/c1-4-7-12-15(18-5-2)19-10-20-16(12)21-14-9-6-8-13(17)11(14)3/h6,8-10H,4-5,7H2,1-3H3,(H2,18,19,20,21)
InChIKeyAXVJTEJFPIVZPF-UHFFFAOYSA-N
XLogP4.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(2,3-dimethylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
CID 80751666
4-N-(2,6-dichlorophenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
CID 80829581
4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80738260
N-(3-chloro-2-methylphenyl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80927392
N-(2-chlorophenyl)-6-hydrazinyl-5-propylpyrimidin-4-amine
CID 80927802
4-N-(5-chloro-2-fluorophenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
CID 80773429
6-N-ethyl-4-N-(2-methoxyphenyl)-5-propylpyrimidine-4,6-diamine
CID 80768641
N-(3-chloro-2-methylphenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80928095
4-N-(3-chloro-2-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22545331
4-N-(2,3-dimethylphenyl)-6-N-ethylpyrimidine-4,5,6-triamine
CID 19135206
6-N-ethyl-5-methyl-4-N-(2-propylphenyl)pyrimidine-4,6-diamine
CID 80807254
4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22545506

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine (CID 80737993) is 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine is CCCc1c(NCC)ncnc1Nc1cccc(Cl)c1C.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine?
The InChIKey is AXVJTEJFPIVZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-4-7-12-15(18-5-2)19-10-20-16(12)21-14-9-6-8-13(17)11(14)3/h6,8-10H,4-5,7H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine?
4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine has a molecular weight of 304.83 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80737993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).