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

C18H31N3O3 — CID 136745088

IUPAC2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(CCO)CC(C)C
InChIInChI=1S/C18H31N3O3/c1-11(2)9-13(7-8-22)10-19-15(23)14-12(3)20-17(18(4,5)6)21-16(14)24/h11,13,22H,7-10H2,1-6H3,(H,19,23)(H,20,21,24)
InChIKeyBABAYUUNSJEUCR-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.15
Rot. Bonds7

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

2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 136745088) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID136745088
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(CCO)CC(C)C
InChIInChI=1S/C18H31N3O3/c1-11(2)9-13(7-8-22)10-19-15(23)14-12(3)20-17(18(4,5)6)21-16(14)24/h11,13,22H,7-10H2,1-6H3,(H,19,23)(H,20,21,24)
InChIKeyBABAYUUNSJEUCR-UHFFFAOYSA-N
XLogP2.15
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137052613
N-(azetidin-3-ylmethyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137132790
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136926812
2-tert-butyl-4-methyl-N-[(4-methylpiperidin-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 137030868
2-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136837256
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137081389
2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 137016802
2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 135881426
2-tert-butyl-N-[(2S)-1-imidazol-1-ylpropan-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722495
2-tert-butyl-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137016729
2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
CID 137010242
2-tert-butyl-N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722524

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 136745088) is 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(CCO)CC(C)C.
What is the InChIKey of 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is BABAYUUNSJEUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-11(2)9-13(7-8-22)10-19-15(23)14-12(3)20-17(18(4,5)6)21-16(14)24/h11,13,22H,7-10H2,1-6H3,(H,19,23)(H,20,21,24).
What are the key properties of 2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 337.46 g/mol, XLogP of 2.15, 7 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-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136745088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).