4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine

C21H21ClN4O2 — CID 112933524

IUPAC4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(Nc2cc(OC)c(Cl)cc2OC)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-4-10-23-21-25-16(14-8-6-5-7-9-14)13-20(26-21)24-17-12-18(27-2)15(22)11-19(17)28-3/h4-9,11-13H,1,10H2,2-3H3,(H2,23,24,25,26)
InChIKeyUBHGYHZHLAKDNB-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.16
Rot. Bonds8

About 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine

4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112933524) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112933524
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(Nc2cc(OC)c(Cl)cc2OC)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-4-10-23-21-25-16(14-8-6-5-7-9-14)13-20(26-21)24-17-12-18(27-2)15(22)11-19(17)28-3/h4-9,11-13H,1,10H2,2-3H3,(H2,23,24,25,26)
InChIKeyUBHGYHZHLAKDNB-UHFFFAOYSA-N
XLogP5.16
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939860
4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933484
4-N-(5-chloro-2-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932591
2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933268
4-N-[2-(4-methoxyphenoxy)ethyl]-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933451
4-N-cyclopropyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112932919
4-N-(3-chloro-4-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932590
2-N-[2-(4-methoxyphenoxy)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933302
4-N-(2-chlorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935316
4-N-benzyl-2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915613
2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933289
2-(4-chloro-2,5-dimethoxyanilino)-4-phenyl-1H-pyrimidin-6-one
CID 136778551

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (CID 112933524) is 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nc(Nc2cc(OC)c(Cl)cc2OC)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is UBHGYHZHLAKDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-4-10-23-21-25-16(14-8-6-5-7-9-14)13-20(26-21)24-17-12-18(27-2)15(22)11-19(17)28-3/h4-9,11-13H,1,10H2,2-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 396.88 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).