(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H20N4O3 — CID 97388251

IUPAC(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(N2CCO[C@H]3[C@@H](Oc4cccnc4)CC[C@@H]32)ncn1
InChIInChI=1S/C17H20N4O3/c1-22-16-9-15(19-11-20-16)21-7-8-23-17-13(21)4-5-14(17)24-12-3-2-6-18-10-12/h2-3,6,9-11,13-14,17H,4-5,7-8H2,1H3/t13-,14-,17+/m0/s1
InChIKeySFAGDOSADKRTGC-GRDNDAEWSA-N
MW328.37 g/mol
LogP1.70
Rot. Bonds4

About (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388251) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388251
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(N2CCO[C@H]3[C@@H](Oc4cccnc4)CC[C@@H]32)ncn1
InChIInChI=1S/C17H20N4O3/c1-22-16-9-15(19-11-20-16)21-7-8-23-17-13(21)4-5-14(17)24-12-3-2-6-18-10-12/h2-3,6,9-11,13-14,17H,4-5,7-8H2,1H3/t13-,14-,17+/m0/s1
InChIKeySFAGDOSADKRTGC-GRDNDAEWSA-N
XLogP1.70
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388251) is (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COc1cc(N2CCO[C@H]3[C@@H](Oc4cccnc4)CC[C@@H]32)ncn1.
What is the InChIKey of (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is SFAGDOSADKRTGC-GRDNDAEWSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-22-16-9-15(19-11-20-16)21-7-8-23-17-13(21)4-5-14(17)24-12-3-2-6-18-10-12/h2-3,6,9-11,13-14,17H,4-5,7-8H2,1H3/t13-,14-,17+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 328.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).