4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine

C26H26N4 — CID 139208024

IUPAC4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine
SMILESCC(C)c1ccccc1-c1ncc(N)c(NCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C26H26N4/c1-18(2)22-10-6-7-11-23(22)25-29-17-24(27)26(30-25)28-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-15,17-18H,16,27H2,1-2H3,(H,28,29,30)
InChIKeyGXXQFYJNCBUKEY-UHFFFAOYSA-N
MW394.52 g/mol
LogP6.13
Rot. Bonds6

About 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine

4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine (PubChem CID 139208024) has the molecular formula C26H26N4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine
PubChem CID139208024
Molecular FormulaC26H26N4
Molecular Weight394.52 g/mol
Exact Mass394.22
IUPAC Name4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine
SMILESCC(C)c1ccccc1-c1ncc(N)c(NCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C26H26N4/c1-18(2)22-10-6-7-11-23(22)25-29-17-24(27)26(30-25)28-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-15,17-18H,16,27H2,1-2H3,(H,28,29,30)
InChIKeyGXXQFYJNCBUKEY-UHFFFAOYSA-N
XLogP6.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine (CID 139208024) is 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine is CC(C)c1ccccc1-c1ncc(N)c(NCc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine?
The InChIKey is GXXQFYJNCBUKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4/c1-18(2)22-10-6-7-11-23(22)25-29-17-24(27)26(30-25)28-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-15,17-18H,16,27H2,1-2H3,(H,28,29,30).
What are the key properties of 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine?
4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine has a molecular weight of 394.52 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 139208024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).