2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide

C19H31N3O3 — CID 136722497

IUPAC2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCO[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H31N3O3/c1-12-8-6-7-9-14(12)25-11-10-20-16(23)15-13(2)21-18(19(3,4)5)22-17(15)24/h12,14H,6-11H2,1-5H3,(H,20,23)(H,21,22,24)/t12-,14+/m0/s1
InChIKeyMJRCAFBTRVFPLQ-GXTWGEPZSA-N
MW349.48 g/mol
LogP2.70
Rot. Bonds5

About 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 136722497) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID136722497
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCO[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H31N3O3/c1-12-8-6-7-9-14(12)25-11-10-20-16(23)15-13(2)21-18(19(3,4)5)22-17(15)24/h12,14H,6-11H2,1-5H3,(H,20,23)(H,21,22,24)/t12-,14+/m0/s1
InChIKeyMJRCAFBTRVFPLQ-GXTWGEPZSA-N
XLogP2.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-tert-butyl-4-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 136303260
N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136512894
2-tert-butyl-4-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722498
2-tert-butyl-4-methyl-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722499
2-tert-butyl-4-methyl-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722500
N-[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136902490
N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136902491
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136902492
N-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136902493
2-[Cyclohexyl(ethoxy)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941268

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 136722497) is 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCO[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is MJRCAFBTRVFPLQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-12-8-6-7-9-14(12)25-11-10-20-16(23)15-13(2)21-18(19(3,4)5)22-17(15)24/h12,14H,6-11H2,1-5H3,(H,20,23)(H,21,22,24)/t12-,14+/m0/s1.
What are the key properties of 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136722497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).