2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

C18H23N3O3 — CID 136926812

IUPAC2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccccc1CO
InChIInChI=1S/C18H23N3O3/c1-11-14(16(24)21-17(20-11)18(2,3)4)15(23)19-9-12-7-5-6-8-13(12)10-22/h5-8,22H,9-10H2,1-4H3,(H,19,23)(H,20,21,24)
InChIKeyWBRXKRMCMYSDGD-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.80
Rot. Bonds4

About 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 136926812) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID136926812
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccccc1CO
InChIInChI=1S/C18H23N3O3/c1-11-14(16(24)21-17(20-11)18(2,3)4)15(23)19-9-12-7-5-6-8-13(12)10-22/h5-8,22H,9-10H2,1-4H3,(H,19,23)(H,20,21,24)
InChIKeyWBRXKRMCMYSDGD-UHFFFAOYSA-N
XLogP1.80
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136837256
2-tert-butyl-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137016729
3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
CID 137031899
N-(3-aminopropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137052613
2-tert-butyl-N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722524
2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 137016802
2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136745088
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137081389
5-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 71981631
2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 135881426
2-tert-butyl-N-[(2S)-1-(furan-2-yl)propan-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722493
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 71888118

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 136926812) is 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccccc1CO.
What is the InChIKey of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is WBRXKRMCMYSDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-14(16(24)21-17(20-11)18(2,3)4)15(23)19-9-12-7-5-6-8-13(12)10-22/h5-8,22H,9-10H2,1-4H3,(H,19,23)(H,20,21,24).
What are the key properties of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136926812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).