2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine

C21H21ClN4 — CID 112933289

IUPAC2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccccc2)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4/c1-2-13-23-20-15-19(17-6-4-3-5-7-17)25-21(26-20)24-14-12-16-8-10-18(22)11-9-16/h2-11,15H,1,12-14H2,(H2,23,24,25,26)
InChIKeyYLVLCFNKBCPPTB-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.05
Rot. Bonds8

About 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine

2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112933289) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112933289
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccccc2)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4/c1-2-13-23-20-15-19(17-6-4-3-5-7-17)25-21(26-20)24-14-12-16-8-10-18(22)11-9-16/h2-11,15H,1,12-14H2,(H2,23,24,25,26)
InChIKeyYLVLCFNKBCPPTB-UHFFFAOYSA-N
XLogP5.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(2-fluorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933276
2-N-[(4-fluorophenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933264
2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933268
4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933484
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907715
2-N-[2-(4-methoxyphenoxy)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933302
2-N-(2-morpholin-4-ylethyl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933250
4-N-cyclopropyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112932919
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935017
2-N-[2-(3-chlorophenyl)ethyl]-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112932996
4-N-[2-(4-methoxyphenoxy)ethyl]-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933451
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933524

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112933289) is 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1cc(-c2ccccc2)nc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is YLVLCFNKBCPPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-2-13-23-20-15-19(17-6-4-3-5-7-17)25-21(26-20)24-14-12-16-8-10-18(22)11-9-16/h2-11,15H,1,12-14H2,(H2,23,24,25,26).
What are the key properties of 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 364.88 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).