4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

C25H28N4O2 — CID 42670820

IUPAC4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCc1cccc(-c2ncc(C(=O)NCC3CCCO3)c(N(C)Cc3ccccc3)n2)c1
InChIInChI=1S/C25H28N4O2/c1-18-8-6-11-20(14-18)23-26-16-22(25(30)27-15-21-12-7-13-31-21)24(28-23)29(2)17-19-9-4-3-5-10-19/h3-6,8-11,14,16,21H,7,12-13,15,17H2,1-2H3,(H,27,30)
InChIKeyQMIJKXXHKRJURB-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.00
Rot. Bonds7

About 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 42670820) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID42670820
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCc1cccc(-c2ncc(C(=O)NCC3CCCO3)c(N(C)Cc3ccccc3)n2)c1
InChIInChI=1S/C25H28N4O2/c1-18-8-6-11-20(14-18)23-26-16-22(25(30)27-15-21-12-7-13-31-21)24(28-23)29(2)17-19-9-4-3-5-10-19/h3-6,8-11,14,16,21H,7,12-13,15,17H2,1-2H3,(H,27,30)
InChIKeyQMIJKXXHKRJURB-UHFFFAOYSA-N
XLogP4.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-4-(N-methylanilino)-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670889
4-(3,4-dimethylphenoxy)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42821004
N-(cyclopropylmethyl)-4-(N-ethyl-3-methylanilino)-2-phenylpyrimidine-5-carboxamide
CID 42822223
2-[benzyl(methyl)amino]-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7389968
5-N-benzyl-5-N-methyl-3-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103893
2-N-[(3-methylphenyl)methyl]-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096140
4-[cyclohexyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670864
3-N-[(3-methylphenyl)methyl]-5-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103890
6-[benzyl(ethyl)amino]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109153623
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 2886977
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670044
2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 3414776

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide (CID 42670820) is 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide is Cc1cccc(-c2ncc(C(=O)NCC3CCCO3)c(N(C)Cc3ccccc3)n2)c1.
What is the InChIKey of 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is QMIJKXXHKRJURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-8-6-11-20(14-18)23-26-16-22(25(30)27-15-21-12-7-13-31-21)24(28-23)29(2)17-19-9-4-3-5-10-19/h3-6,8-11,14,16,21H,7,12-13,15,17H2,1-2H3,(H,27,30).
What are the key properties of 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 42670820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).