4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine

C22H26N4O — CID 112933559

IUPAC4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
SMILESCCCCNc1cc(-c2ccccc2)nc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C22H26N4O/c1-3-4-14-23-21-15-20(18-8-6-5-7-9-18)25-22(26-21)24-16-17-10-12-19(27-2)13-11-17/h5-13,15H,3-4,14,16H2,1-2H3,(H2,23,24,25,26)
InChIKeyLTMCESXJHXUOSG-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.98
Rot. Bonds9

About 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine

4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 112933559) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID112933559
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
SMILESCCCCNc1cc(-c2ccccc2)nc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C22H26N4O/c1-3-4-14-23-21-15-20(18-8-6-5-7-9-18)25-22(26-21)24-16-17-10-12-19(27-2)13-11-17/h5-13,15H,3-4,14,16H2,1-2H3,(H2,23,24,25,26)
InChIKeyLTMCESXJHXUOSG-UHFFFAOYSA-N
XLogP4.98
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine
CID 112937070
2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933268
4-N-[(4-methoxyphenyl)methyl]-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932810
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
2-N-butan-2-yl-4-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934005
4-N-[2-(3-methoxyphenyl)ethyl]-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932545
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935017
4-N-butyl-2-N-tert-butyl-6-phenylpyrimidine-2,4-diamine
CID 112933581
2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112883016
6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
CID 112879734
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
N-butyl-4-[(4-methoxyphenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine
CID 134997342

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine (CID 112933559) is 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine is CCCCNc1cc(-c2ccccc2)nc(NCc2ccc(OC)cc2)n1.
What is the InChIKey of 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is LTMCESXJHXUOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-3-4-14-23-21-15-20(18-8-6-5-7-9-18)25-22(26-21)24-16-17-10-12-19(27-2)13-11-17/h5-13,15H,3-4,14,16H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 362.48 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).