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

C11H13N3O2S — CID 168786808

IUPAC1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)N(CC1CC1)C(=O)OC2
InChIInChI=1S/C11H13N3O2S/c1-17-10-12-4-8-6-16-11(15)14(9(8)13-10)5-7-2-3-7/h4,7H,2-3,5-6H2,1H3
InChIKeyCGVXIQCAJKDDMO-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.07
Rot. Bonds3

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

1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 168786808) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID168786808
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)N(CC1CC1)C(=O)OC2
InChIInChI=1S/C11H13N3O2S/c1-17-10-12-4-8-6-16-11(15)14(9(8)13-10)5-7-2-3-7/h4,7H,2-3,5-6H2,1H3
InChIKeyCGVXIQCAJKDDMO-UHFFFAOYSA-N
XLogP2.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 168786808) is 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CSc1ncc2c(n1)N(CC1CC1)C(=O)OC2.
What is the InChIKey of 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is CGVXIQCAJKDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-17-10-12-4-8-6-16-11(15)14(9(8)13-10)5-7-2-3-7/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 251.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 168786808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).