(4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H23N3O2 — CID 131663788

IUPAC(4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CC(COCC4CC4)C[C@@H]32)nc1
InChIInChI=1S/C16H23N3O2/c1-4-17-16(18-5-1)19-6-7-21-15-9-13(8-14(15)19)11-20-10-12-2-3-12/h1,4-5,12-15H,2-3,6-11H2/t13?,14-,15-/m0/s1
InChIKeyFQLCAAOTLKXMEL-FGRDXJNISA-N
MW289.38 g/mol
LogP1.89
Rot. Bonds5

About (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 131663788) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID131663788
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CC(COCC4CC4)C[C@@H]32)nc1
InChIInChI=1S/C16H23N3O2/c1-4-17-16(18-5-1)19-6-7-21-15-9-13(8-14(15)19)11-20-10-12-2-3-12/h1,4-5,12-15H,2-3,6-11H2/t13?,14-,15-/m0/s1
InChIKeyFQLCAAOTLKXMEL-FGRDXJNISA-N
XLogP1.89
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365470
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380586
[(4aS,6R)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154817733
[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154821077
4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829038
{rel-(4aS,6R,7aS)-4-[2-(trifluoromethyl)-4-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172896756
{rel-(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172897029
2-(dimethylamino)-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanone
CID 131643662
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 131652503
4-methylsulfonyl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134073326
(3R,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371892
(3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371893

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 131663788) is (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cnc(N2CCO[C@H]3CC(COCC4CC4)C[C@@H]32)nc1.
What is the InChIKey of (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is FQLCAAOTLKXMEL-FGRDXJNISA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-17-16(18-5-1)19-6-7-21-15-9-13(8-14(15)19)11-20-10-12-2-3-12/h1,4-5,12-15H,2-3,6-11H2/t13?,14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 289.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 131663788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).