2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine

C22H26N4O2 — CID 112935216

IUPAC2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(NCCCOC)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H26N4O2/c1-3-28-19-12-10-18(11-13-19)24-22-25-20(17-8-5-4-6-9-17)16-21(26-22)23-14-7-15-27-2/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H2,23,24,25,26)
InChIKeyMLQSTKQJPRQOJG-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.73
Rot. Bonds10

About 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine

2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112935216) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112935216
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(NCCCOC)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H26N4O2/c1-3-28-19-12-10-18(11-13-19)24-22-25-20(17-8-5-4-6-9-17)16-21(26-22)23-14-7-15-27-2/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H2,23,24,25,26)
InChIKeyMLQSTKQJPRQOJG-UHFFFAOYSA-N
XLogP4.73
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.73
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

2-N-(4-ethoxyphenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934938
2-N-(4-tert-butylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935198
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935202
2-N-(4-bromophenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934933
2-N-(2-ethylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935189
4-N-(4-fluorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935315
4-N-(3-methoxyphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935328
4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112938237
4-N-(4-ethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886293
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (CID 112935216) is 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is CCOc1ccc(Nc2nc(NCCCOC)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is MLQSTKQJPRQOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-28-19-12-10-18(11-13-19)24-22-25-20(17-8-5-4-6-9-17)16-21(26-22)23-14-7-15-27-2/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 378.48 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112935216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).