4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine

C22H27N5O — CID 112936139

IUPAC4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(NCCCN(C)C)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H27N5O/c1-27(2)14-8-13-23-21-16-20(17-9-5-4-6-10-17)25-22(26-21)24-18-11-7-12-19(15-18)28-3/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H2,23,24,25,26)
InChIKeyQTJLPYSVZSAICY-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.26
Rot. Bonds9

About 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine

4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112936139) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112936139
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(NCCCN(C)C)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H27N5O/c1-27(2)14-8-13-23-21-16-20(17-9-5-4-6-10-17)25-22(26-21)24-18-11-7-12-19(15-18)28-3/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H2,23,24,25,26)
InChIKeyQTJLPYSVZSAICY-UHFFFAOYSA-N
XLogP4.26
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-[3-(dimethylamino)propyl]-4-N-(3-methoxyphenyl)-2-phenylpyrimidine-4,6-diamine
CID 112880900
4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936129
2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936136
4-N-(3-methoxyphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935328
4-N-[2-(dimethylamino)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935811
4-N-[3-(dimethylamino)propyl]-2-N-(2,5-dimethylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936116
2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935202
4-N-[2-(dimethylamino)ethyl]-2-N-(3,5-dimethylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935842
4-N-[2-(dimethylamino)ethyl]-2-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935835
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935858
4-N-[2-(dimethylamino)ethyl]-2-N-(2-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935869
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine (CID 112936139) is 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine is COc1cccc(Nc2nc(NCCCN(C)C)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is QTJLPYSVZSAICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-27(2)14-8-13-23-21-16-20(17-9-5-4-6-10-17)25-22(26-21)24-18-11-7-12-19(15-18)28-3/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine?
4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 377.49 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112936139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).