(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

C19H28N4O4 — CID 156586775

IUPAC(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)[C@@H]2C1
InChIInChI=1S/C19H28N4O4/c1-11-14(12(2)22-19(26)21-11)5-7-17(24)23-8-9-27-16-6-4-13(10-15(16)23)18(25)20-3/h13,15-16H,4-10H2,1-3H3,(H,20,25)(H,21,22,26)/t13-,15+,16+/m0/s1
InChIKeyNUHLYUANRBPUHQ-NUEKZKHPSA-N
MW376.46 g/mol
LogP0.46
Rot. Bonds4

About (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (PubChem CID 156586775) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
PubChem CID156586775
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)[C@@H]2C1
InChIInChI=1S/C19H28N4O4/c1-11-14(12(2)22-19(26)21-11)5-7-17(24)23-8-9-27-16-6-4-13(10-15(16)23)18(25)20-3/h13,15-16H,4-10H2,1-3H3,(H,20,25)(H,21,22,26)/t13-,15+,16+/m0/s1
InChIKeyNUHLYUANRBPUHQ-NUEKZKHPSA-N
XLogP0.46
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (CID 156586775) is (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is CNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is NUHLYUANRBPUHQ-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-11-14(12(2)22-19(26)21-11)5-7-17(24)23-8-9-27-16-6-4-13(10-15(16)23)18(25)20-3/h13,15-16H,4-10H2,1-3H3,(H,20,25)(H,21,22,26)/t13-,15+,16+/m0/s1.
What are the key properties of (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 156586775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).