4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one

C11H14ClN3O2 — CID 136971148

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC3CCCC32)c1Cl
InChIInChI=1S/C11H14ClN3O2/c12-9-10(13-6-14-11(9)16)15-4-5-17-8-3-1-2-7(8)15/h6-8H,1-5H2,(H,13,14,16)
InChIKeyYKBPGUUGCPMEAM-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.18
Rot. Bonds1

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136971148) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one
PubChem CID136971148
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC3CCCC32)c1Cl
InChIInChI=1S/C11H14ClN3O2/c12-9-10(13-6-14-11(9)16)15-4-5-17-8-3-1-2-7(8)15/h6-8H,1-5H2,(H,13,14,16)
InChIKeyYKBPGUUGCPMEAM-UHFFFAOYSA-N
XLogP1.18
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one (CID 136971148) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCOC3CCCC32)c1Cl.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is YKBPGUUGCPMEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c12-9-10(13-6-14-11(9)16)15-4-5-17-8-3-1-2-7(8)15/h6-8H,1-5H2,(H,13,14,16).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 255.70 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136971148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).