2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide

C28H26ClFN4O2 — CID 11191354

IUPAC2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide
SMILESCN(CC(O)c1ccc(Cl)cc1)C(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1F
InChIInChI=1S/C28H26ClFN4O2/c1-33(18-25(35)20-12-14-21(29)15-13-20)27(36)23-16-31-28(34(2)17-19-8-4-3-5-9-19)32-26(23)22-10-6-7-11-24(22)30/h3-16,25,35H,17-18H2,1-2H3
InChIKeyBAEUIBYLMDCQGI-UHFFFAOYSA-N
MW504.99 g/mol
LogP5.38
Rot. Bonds8

About 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide (PubChem CID 11191354) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide
PubChem CID11191354
Molecular FormulaC28H26ClFN4O2
Molecular Weight504.99 g/mol
Exact Mass504.17
IUPAC Name2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide
SMILESCN(CC(O)c1ccc(Cl)cc1)C(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1F
InChIInChI=1S/C28H26ClFN4O2/c1-33(18-25(35)20-12-14-21(29)15-13-20)27(36)23-16-31-28(34(2)17-19-8-4-3-5-9-19)32-26(23)22-10-6-7-11-24(22)30/h3-16,25,35H,17-18H2,1-2H3
InChIKeyBAEUIBYLMDCQGI-UHFFFAOYSA-N
XLogP5.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide (CID 11191354) is 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide is CN(CC(O)c1ccc(Cl)cc1)C(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1F.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
The InChIKey is BAEUIBYLMDCQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-33(18-25(35)20-12-14-21(29)15-13-20)27(36)23-16-31-28(34(2)17-19-8-4-3-5-9-19)32-26(23)22-10-6-7-11-24(22)30/h3-16,25,35H,17-18H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide has a molecular weight of 504.99 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 11191354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).