7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C10H12ClN3O2 — CID 122637135

IUPAC7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)CN1C(=O)OCc2cnc(Cl)nc21
InChIInChI=1S/C10H12ClN3O2/c1-6(2)4-14-8-7(5-16-10(14)15)3-12-9(11)13-8/h3,6H,4-5H2,1-2H3
InChIKeyISUFKAPMHDRDKQ-UHFFFAOYSA-N
MW241.68 g/mol
LogP2.24
Rot. Bonds2

About 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one

7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 122637135) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID122637135
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)CN1C(=O)OCc2cnc(Cl)nc21
InChIInChI=1S/C10H12ClN3O2/c1-6(2)4-14-8-7(5-16-10(14)15)3-12-9(11)13-8/h3,6H,4-5H2,1-2H3
InChIKeyISUFKAPMHDRDKQ-UHFFFAOYSA-N
XLogP2.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 122637135) is 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CC(C)CN1C(=O)OCc2cnc(Cl)nc21.
What is the InChIKey of 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is ISUFKAPMHDRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-6(2)4-14-8-7(5-16-10(14)15)3-12-9(11)13-8/h3,6H,4-5H2,1-2H3.
What are the key properties of 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 241.68 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-methylpropyl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 122637135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).