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

C16H27N3O3 — CID 136698874

IUPAC2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(O)CC(C)C
InChIInChI=1S/C16H27N3O3/c1-9(2)7-11(20)8-17-13(21)12-10(3)18-15(16(4,5)6)19-14(12)22/h9,11,20H,7-8H2,1-6H3,(H,17,21)(H,18,19,22)
InChIKeyAQSLHLDGBFPWEN-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.51
Rot. Bonds5

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

2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 136698874) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID136698874
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(O)CC(C)C
InChIInChI=1S/C16H27N3O3/c1-9(2)7-11(20)8-17-13(21)12-10(3)18-15(16(4,5)6)19-14(12)22/h9,11,20H,7-8H2,1-6H3,(H,17,21)(H,18,19,22)
InChIKeyAQSLHLDGBFPWEN-UHFFFAOYSA-N
XLogP1.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-N-(1-hydroxybutan-2-yl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136035859
5-(3-hydroxypiperidine-1-carbonyl)-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136062332
N-(2-hydroxypropyl)-N,4-dimethyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136069207
N-(2-hydroxycyclohexyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136070519
N-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136118314
2-cyclopropyl-N-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136118316
N-(1-hydroxy-4-methylpentan-2-yl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136136056
2-cyclopropyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136136077
N-(2-hydroxyethyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136164350
2-tert-butyl-N-(2-methoxy-3,3-dimethylbutyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136226414
2-tert-butyl-N-(3-ethyl-2-hydroxypentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136227509
2-cyclopropyl-N-[(3-hydroxycyclobutyl)methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136228925

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 136698874) is 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(O)CC(C)C.
What is the InChIKey of 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is AQSLHLDGBFPWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-9(2)7-11(20)8-17-13(21)12-10(3)18-15(16(4,5)6)19-14(12)22/h9,11,20H,7-8H2,1-6H3,(H,17,21)(H,18,19,22).
What are the key properties of 2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 1.51, 5 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-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136698874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).