2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide

C29H30N4O4 — CID 91228568

IUPAC2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1-c1nc(N(C)Cc2ccccc2)ncc1C(=O)N(C)CC(O)c1cccc(O)c1
InChIInChI=1S/C29H30N4O4/c1-32(19-25(35)21-12-9-13-22(34)16-21)28(36)24-17-30-29(33(2)18-20-10-5-4-6-11-20)31-27(24)23-14-7-8-15-26(23)37-3/h4-17,25,34-35H,18-19H2,1-3H3
InChIKeyZSSUZQUWCBTICF-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.30
Rot. Bonds9

About 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide (PubChem CID 91228568) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
PubChem CID91228568
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1-c1nc(N(C)Cc2ccccc2)ncc1C(=O)N(C)CC(O)c1cccc(O)c1
InChIInChI=1S/C29H30N4O4/c1-32(19-25(35)21-12-9-13-22(34)16-21)28(36)24-17-30-29(33(2)18-20-10-5-4-6-11-20)31-27(24)23-14-7-8-15-26(23)37-3/h4-17,25,34-35H,18-19H2,1-3H3
InChIKeyZSSUZQUWCBTICF-UHFFFAOYSA-N
XLogP4.30
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide (CID 91228568) is 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide is COc1ccccc1-c1nc(N(C)Cc2ccccc2)ncc1C(=O)N(C)CC(O)c1cccc(O)c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide?
The InChIKey is ZSSUZQUWCBTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-32(19-25(35)21-12-9-13-22(34)16-21)28(36)24-17-30-29(33(2)18-20-10-5-4-6-11-20)31-27(24)23-14-7-8-15-26(23)37-3/h4-17,25,34-35H,18-19H2,1-3H3.
What are the key properties of 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 91228568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).