4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid

C12H15ClN4O4 — CID 135385461

IUPAC4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
SMILESO=C(O)N1c2ncnc(Cl)c2OCC1CN1CCOCC1
InChIInChI=1S/C12H15ClN4O4/c13-10-9-11(15-7-14-10)17(12(18)19)8(6-21-9)5-16-1-3-20-4-2-16/h7-8H,1-6H2,(H,18,19)
InChIKeyWFSQPQRSKXSAMM-UHFFFAOYSA-N
MW314.73 g/mol
LogP0.71
Rot. Bonds2

About 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid

4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid (PubChem CID 135385461) has the molecular formula C12H15ClN4O4 and a molecular weight of 314.73 g/mol. Its IUPAC name is 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
PubChem CID135385461
Molecular FormulaC12H15ClN4O4
Molecular Weight314.73 g/mol
Exact Mass314.08
IUPAC Name4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
SMILESO=C(O)N1c2ncnc(Cl)c2OCC1CN1CCOCC1
InChIInChI=1S/C12H15ClN4O4/c13-10-9-11(15-7-14-10)17(12(18)19)8(6-21-9)5-16-1-3-20-4-2-16/h7-8H,1-6H2,(H,18,19)
InChIKeyWFSQPQRSKXSAMM-UHFFFAOYSA-N
XLogP0.71
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
The IUPAC name of 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid (CID 135385461) is 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid is O=C(O)N1c2ncnc(Cl)c2OCC1CN1CCOCC1.
What is the InChIKey of 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
The InChIKey is WFSQPQRSKXSAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O4/c13-10-9-11(15-7-14-10)17(12(18)19)8(6-21-9)5-16-1-3-20-4-2-16/h7-8H,1-6H2,(H,18,19).
What are the key properties of 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 135385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).