2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

C17H29N3O3 — CID 136837247

IUPAC2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCO[C@H](CNC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-10-12(14(22)20-15(19-10)17(5,6)7)13(21)18-9-11(23-8)16(2,3)4/h11H,9H2,1-8H3,(H,18,21)(H,19,20,22)/t11-/m1/s1
InChIKeyOHKGHUYVVKJKSF-LLVKDONJSA-N
MW323.44 g/mol
LogP2.17
Rot. Bonds4

About 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 136837247) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID136837247
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCO[C@H](CNC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-10-12(14(22)20-15(19-10)17(5,6)7)13(21)18-9-11(23-8)16(2,3)4/h11H,9H2,1-8H3,(H,18,21)(H,19,20,22)/t11-/m1/s1
InChIKeyOHKGHUYVVKJKSF-LLVKDONJSA-N
XLogP2.17
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-N-(2-methoxy-3,3-dimethylbutyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136226414
2-tert-butyl-N-(2-methoxy-2-methylpropyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136226422
2-tert-butyl-N-(3-ethyl-2-hydroxypentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136227509
4-methyl-5-[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136228993
2-tert-butyl-4-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 136288159
4-methyl-N-(oxetan-3-yl)-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136292321
N-[(2S)-2-hydroxypropyl]-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136327430
N-[(2R)-2-hydroxypropyl]-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136327434
2-tert-butyl-N-(2-hydroxypentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136698862
2-tert-butyl-N-(2-hydroxy-3-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136698867
2-tert-butyl-N-(2-hydroxy-4-methylpentyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136698874
2-tert-butyl-N-[(2S)-3-ethyl-2-hydroxypentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136706823

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 136837247) is 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is CO[C@H](CNC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is OHKGHUYVVKJKSF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-10-12(14(22)20-15(19-10)17(5,6)7)13(21)18-9-11(23-8)16(2,3)4/h11H,9H2,1-8H3,(H,18,21)(H,19,20,22)/t11-/m1/s1.
What are the key properties of 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136837247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).