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

C25H32N4O2 — CID 59598768

IUPAC5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NC(C)C)nc2Nc2ccccc2)c(C(C)C)cc1OC
InChIInChI=1S/C25H32N4O2/c1-16(2)21-14-23(31-6)22(30-5)13-18(21)12-19-15-26-25(27-17(3)4)29-24(19)28-20-10-8-7-9-11-20/h7-11,13-17H,12H2,1-6H3,(H2,26,27,28,29)
InChIKeyVJAQMFIKRHKZGB-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.77
Rot. Bonds9

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

5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 59598768) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID59598768
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NC(C)C)nc2Nc2ccccc2)c(C(C)C)cc1OC
InChIInChI=1S/C25H32N4O2/c1-16(2)21-14-23(31-6)22(30-5)13-18(21)12-19-15-26-25(27-17(3)4)29-24(19)28-20-10-8-7-9-11-20/h7-11,13-17H,12H2,1-6H3,(H2,26,27,28,29)
InChIKeyVJAQMFIKRHKZGB-UHFFFAOYSA-N
XLogP5.77
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.77
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]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine (CID 59598768) is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine is COc1cc(Cc2cnc(NC(C)C)nc2Nc2ccccc2)c(C(C)C)cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is VJAQMFIKRHKZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-16(2)21-14-23(31-6)22(30-5)13-18(21)12-19-15-26-25(27-17(3)4)29-24(19)28-20-10-8-7-9-11-20/h7-11,13-17H,12H2,1-6H3,(H2,26,27,28,29).
What are the key properties of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 420.56 g/mol, XLogP of 5.77, 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]-4-N-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 59598768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).