N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

C21H27N3O3 — CID 97147169

IUPACN-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(-c2ccc(C)cc2)[nH]c1=O)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C21H27N3O3/c1-5-24(16-10-11-27-21(3,4)12-16)20(26)17-13-22-18(23-19(17)25)15-8-6-14(2)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,23,25)/t16-/m0/s1
InChIKeyLWAJSTKIALLRPS-INIZCTEOSA-N
MW369.47 g/mol
LogP3.17
Rot. Bonds4

About N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97147169) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID97147169
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(-c2ccc(C)cc2)[nH]c1=O)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C21H27N3O3/c1-5-24(16-10-11-27-21(3,4)12-16)20(26)17-13-22-18(23-19(17)25)15-8-6-14(2)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,23,25)/t16-/m0/s1
InChIKeyLWAJSTKIALLRPS-INIZCTEOSA-N
XLogP3.17
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 136696811
N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 70725369
2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide
CID 97149283
N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
CID 154759117
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-propylpyridine-4-carboxamide
CID 95128544
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide
CID 72897581
N-(2,2-dimethyloxan-4-yl)-N-ethyl-1H-indole-5-carboxamide
CID 126810790
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70745592
3-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-oxo-1H-benzimidazole-5-carboxamide
CID 154742386
N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
CID 95895911
N-[(4R)-2,2-dimethyloxan-4-yl]-N-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide
CID 95728897
N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-(propylsulfamoyl)benzamide
CID 135119424

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 97147169) is N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is CCN(C(=O)c1cnc(-c2ccc(C)cc2)[nH]c1=O)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is LWAJSTKIALLRPS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-5-24(16-10-11-27-21(3,4)12-16)20(26)17-13-22-18(23-19(17)25)15-8-6-14(2)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97147169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).