6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine

C23H28N4O2 — CID 112879734

IUPAC6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
SMILESCCCCNc1cc(NCc2ccc(OC)c(OC)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H28N4O2/c1-4-5-13-24-21-15-22(27-23(26-21)18-9-7-6-8-10-18)25-16-17-11-12-19(28-2)20(14-17)29-3/h6-12,14-15H,4-5,13,16H2,1-3H3,(H2,24,25,26,27)
InChIKeyBTJYYXSSNLTMBK-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.98
Rot. Bonds10

About 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine

6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine (PubChem CID 112879734) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
PubChem CID112879734
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
SMILESCCCCNc1cc(NCc2ccc(OC)c(OC)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H28N4O2/c1-4-5-13-24-21-15-22(27-23(26-21)18-9-7-6-8-10-18)25-16-17-11-12-19(28-2)20(14-17)29-3/h6-12,14-15H,4-5,13,16H2,1-3H3,(H2,24,25,26,27)
InChIKeyBTJYYXSSNLTMBK-UHFFFAOYSA-N
XLogP4.98
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.98
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-butyl-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112879729
6-N-butyl-4-N-(2,4-dimethoxyphenyl)-2-phenylpyrimidine-4,6-diamine
CID 112879752
4-N-benzyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879191
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N,2-N-diethyl-6-phenylpyrimidine-2,4-diamine
CID 112937591
4-N-pentyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879234
4-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112922720
4-N-[(2-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880393
4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112933559
6-N-butyl-4-N-(furan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112879724
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934019
6-N-[(4-methoxyphenyl)methyl]-2-phenyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112881287
4-N-[(3,4-dimethoxyphenyl)methyl]-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 176550125

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine (CID 112879734) is 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine is CCCCNc1cc(NCc2ccc(OC)c(OC)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine?
The InChIKey is BTJYYXSSNLTMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-5-13-24-21-15-22(27-23(26-21)18-9-7-6-8-10-18)25-16-17-11-12-19(28-2)20(14-17)29-3/h6-12,14-15H,4-5,13,16H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine?
6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine has a molecular weight of 392.50 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112879734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).