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

C23H28N4O2 — CID 11675544

IUPAC2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NCc3ccccc3)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C23H28N4O2/c1-15(2)19-12-21(29-4)20(28-3)11-17(19)10-18-14-26-23(27-22(18)24)25-13-16-8-6-5-7-9-16/h5-9,11-12,14-15H,10,13H2,1-4H3,(H3,24,25,26,27)
InChIKeyWREUETVJCDCZSE-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.40
Rot. Bonds8

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

2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 11675544) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID11675544
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NCc3ccccc3)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C23H28N4O2/c1-15(2)19-12-21(29-4)20(28-3)11-17(19)10-18-14-26-23(27-22(18)24)25-13-16-8-6-5-7-9-16/h5-9,11-12,14-15H,10,13H2,1-4H3,(H3,24,25,26,27)
InChIKeyWREUETVJCDCZSE-UHFFFAOYSA-N
XLogP4.40
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (CID 11675544) is 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(NCc3ccccc3)nc2N)c(C(C)C)cc1OC.
What is the InChIKey of 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is WREUETVJCDCZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15(2)19-12-21(29-4)20(28-3)11-17(19)10-18-14-26-23(27-22(18)24)25-13-16-8-6-5-7-9-16/h5-9,11-12,14-15H,10,13H2,1-4H3,(H3,24,25,26,27).
What are the key properties of 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 392.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11675544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).