4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C13H18ClN3O — CID 79072587

IUPAC4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1cnc(Cl)nc1N1CCOC2CCCCC21
InChIInChI=1S/C13H18ClN3O/c1-9-8-15-13(14)16-12(9)17-6-7-18-11-5-3-2-4-10(11)17/h8,10-11H,2-7H2,1H3
InChIKeySYORTUPUZUGQME-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.59
Rot. Bonds1

About 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 79072587) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID79072587
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1cnc(Cl)nc1N1CCOC2CCCCC21
InChIInChI=1S/C13H18ClN3O/c1-9-8-15-13(14)16-12(9)17-6-7-18-11-5-3-2-4-10(11)17/h8,10-11H,2-7H2,1H3
InChIKeySYORTUPUZUGQME-UHFFFAOYSA-N
XLogP2.59
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 79072587) is 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Cc1cnc(Cl)nc1N1CCOC2CCCCC21.
What is the InChIKey of 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is SYORTUPUZUGQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-8-15-13(14)16-12(9)17-6-7-18-11-5-3-2-4-10(11)17/h8,10-11H,2-7H2,1H3.
What are the key properties of 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 267.76 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 79072587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).