5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine

C28H30N4O2 — CID 59598540

IUPAC5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(Nc3ccccc3)nc2Nc2ccccc2)c(C(C)C)cc1OC
InChIInChI=1S/C28H30N4O2/c1-19(2)24-17-26(34-4)25(33-3)16-20(24)15-21-18-29-28(31-23-13-9-6-10-14-23)32-27(21)30-22-11-7-5-8-12-22/h5-14,16-19H,15H2,1-4H3,(H2,29,30,31,32)
InChIKeyVCCLRENKLBEAQM-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.70
Rot. Bonds9

About 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine

5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine (PubChem CID 59598540) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine
PubChem CID59598540
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(Nc3ccccc3)nc2Nc2ccccc2)c(C(C)C)cc1OC
InChIInChI=1S/C28H30N4O2/c1-19(2)24-17-26(34-4)25(33-3)16-20(24)15-21-18-29-28(31-23-13-9-6-10-14-23)32-27(21)30-22-11-7-5-8-12-22/h5-14,16-19H,15H2,1-4H3,(H2,29,30,31,32)
InChIKeyVCCLRENKLBEAQM-UHFFFAOYSA-N
XLogP6.70
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The IUPAC name of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine (CID 59598540) is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine is COc1cc(Cc2cnc(Nc3ccccc3)nc2Nc2ccccc2)c(C(C)C)cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The InChIKey is VCCLRENKLBEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-19(2)24-17-26(34-4)25(33-3)16-20(24)15-21-18-29-28(31-23-13-9-6-10-14-23)32-27(21)30-22-11-7-5-8-12-22/h5-14,16-19H,15H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine?
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine has a molecular weight of 454.57 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N,4-N-diphenylpyrimidine-2,4-diamine is sourced from PubChem (CID 59598540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).