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

C21H21ClN4O — CID 112867812

IUPAC4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H21ClN4O/c1-3-12-23-20-13-21(25-15(2)24-20)26-18-8-10-19(11-9-18)27-14-16-4-6-17(22)7-5-16/h3-11,13H,1,12,14H2,2H3,(H2,23,24,25,26)
InChIKeyHBGYIMSFHTXEFC-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.36
Rot. Bonds8

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

4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 112867812) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID112867812
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H21ClN4O/c1-3-12-23-20-13-21(25-15(2)24-20)26-18-8-10-19(11-9-18)27-14-16-4-6-17(22)7-5-16/h3-11,13H,1,12,14H2,2H3,(H2,23,24,25,26)
InChIKeyHBGYIMSFHTXEFC-UHFFFAOYSA-N
XLogP5.36
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-chlorophenyl)-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907997
6-N-(2-methoxyethyl)-2-methyl-4-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
CID 112869597
4-N-(4-chlorophenyl)-2-methyl-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112878027
6-N-butyl-4-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112867947
4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870610
4-N-(3-fluorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867796
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
4-N-(2,3-dichlorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867819
4-N-(4-chlorophenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874228
2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867831
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907715
6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867720

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine (CID 112867812) is 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1cc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)nc(C)n1.
What is the InChIKey of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is HBGYIMSFHTXEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-3-12-23-20-13-21(25-15(2)24-20)26-18-8-10-19(11-9-18)27-14-16-4-6-17(22)7-5-16/h3-11,13H,1,12,14H2,2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 380.88 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 112867812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).