4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine

C16H21ClN4 — CID 80750556

IUPAC4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2ccc(Cl)cc2)c1CC
InChIInChI=1S/C16H21ClN4/c1-3-9-18-15-14(4-2)16(21-11-20-15)19-10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyAGHSSSAPLKGDNJ-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.13
Rot. Bonds7

About 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine

4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80750556) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80750556
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2ccc(Cl)cc2)c1CC
InChIInChI=1S/C16H21ClN4/c1-3-9-18-15-14(4-2)16(21-11-20-15)19-10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyAGHSSSAPLKGDNJ-UHFFFAOYSA-N
XLogP4.13
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-4-N-[(4-fluorophenyl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80772654
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
4-N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80803504
4-N-[(4-chlorophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80765162
5-ethyl-4-N-[(4-ethylphenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 106900980
N-[(4-chlorophenyl)methyl]-6-ethylquinazolin-4-amine
CID 21002588
5-ethyl-6-N-methyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine
CID 80792894
5-ethyl-6-N-propyl-4-N-(pyridazin-3-ylmethyl)pyrimidine-4,6-diamine
CID 106898212
5-ethyl-4-N-[(5-methylthiophen-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80818447
6-N-[(4-chlorophenyl)methyl]-4-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544359
N-[(4-chlorophenyl)methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66326004
4-N-[(3-chlorophenyl)methyl]-6-N,5-diethylpyrimidine-4,6-diamine
CID 80833431

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine (CID 80750556) is 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCc2ccc(Cl)cc2)c1CC.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is AGHSSSAPLKGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-3-9-18-15-14(4-2)16(21-11-20-15)19-10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine?
4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 304.82 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80750556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).