(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one

C19H20N4O3 — CID 175657190

IUPAC(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESC[C@@]12CN(C(=O)c3ncccn3)CC[C@H]1N(c1ccccc1)C(=O)CO2
InChIInChI=1S/C19H20N4O3/c1-19-13-22(18(25)17-20-9-5-10-21-17)11-8-15(19)23(16(24)12-26-19)14-6-3-2-4-7-14/h2-7,9-10,15H,8,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyLPLPDQDRKVJPCE-DNVCBOLYSA-N
MW352.39 g/mol
LogP1.51
Rot. Bonds2

About (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one

(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 175657190) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one
PubChem CID175657190
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESC[C@@]12CN(C(=O)c3ncccn3)CC[C@H]1N(c1ccccc1)C(=O)CO2
InChIInChI=1S/C19H20N4O3/c1-19-13-22(18(25)17-20-9-5-10-21-17)11-8-15(19)23(16(24)12-26-19)14-6-3-2-4-7-14/h2-7,9-10,15H,8,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyLPLPDQDRKVJPCE-DNVCBOLYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one with MolForge

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Related Compounds

(4aR,8aR)-8a-methyl-4-phenyl-5,6,7,8-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 175660521
(4-propan-2-ylpiperidin-1-yl)-pyrimidin-2-ylmethanone
CID 118902078
2-[4-[4-(2-methyl-5-oxo-4-phenylmorpholin-2-yl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 110160256
6-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-2-phenylpyridazin-3-one
CID 120820095
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120813989
2-[4-(2-methyl-5-oxo-4-phenylmorpholin-2-yl)piperidin-1-yl]acetamide
CID 110109800
1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(pyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110155930
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
2-[2-[4-[(2R)-4-benzyl-2-methyl-5-oxomorpholin-2-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 124973649
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 120817858
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 120819044

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one (CID 175657190) is (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one is C[C@@]12CN(C(=O)c3ncccn3)CC[C@H]1N(c1ccccc1)C(=O)CO2.
What is the InChIKey of (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is LPLPDQDRKVJPCE-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-19-13-22(18(25)17-20-9-5-10-21-17)11-8-15(19)23(16(24)12-26-19)14-6-3-2-4-7-14/h2-7,9-10,15H,8,11-13H2,1H3/t15-,19-/m1/s1.
What are the key properties of (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one?
(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 352.39 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 175657190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).