N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide

C21H21N3O2 — CID 168944447

IUPACN-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1cccc(-c2ccnc(C(=O)Nc3c(C)cc(CO)cc3C)n2)c1
InChIInChI=1S/C21H21N3O2/c1-13-5-4-6-17(9-13)18-7-8-22-20(23-18)21(26)24-19-14(2)10-16(12-25)11-15(19)3/h4-11,25H,12H2,1-3H3,(H,24,26)
InChIKeyKGHGWZJALPMCBT-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.81
Rot. Bonds4

About N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide

N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide (PubChem CID 168944447) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide
PubChem CID168944447
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1cccc(-c2ccnc(C(=O)Nc3c(C)cc(CO)cc3C)n2)c1
InChIInChI=1S/C21H21N3O2/c1-13-5-4-6-17(9-13)18-7-8-22-20(23-18)21(26)24-19-14(2)10-16(12-25)11-15(19)3/h4-11,25H,12H2,1-3H3,(H,24,26)
InChIKeyKGHGWZJALPMCBT-UHFFFAOYSA-N
XLogP3.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide (CID 168944447) is N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide is Cc1cccc(-c2ccnc(C(=O)Nc3c(C)cc(CO)cc3C)n2)c1.
What is the InChIKey of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide?
The InChIKey is KGHGWZJALPMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-5-4-6-17(9-13)18-7-8-22-20(23-18)21(26)24-19-14(2)10-16(12-25)11-15(19)3/h4-11,25H,12H2,1-3H3,(H,24,26).
What are the key properties of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide?
N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-(3-methylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 168944447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).