2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one

C13H16ClN3O3 — CID 75985549

IUPAC2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one
SMILESCC1COCCN1c1nc(Cl)nc2c1C(=O)OC2(C)C
InChIInChI=1S/C13H16ClN3O3/c1-7-6-19-5-4-17(7)10-8-9(15-12(14)16-10)13(2,3)20-11(8)18/h7H,4-6H2,1-3H3
InChIKeyYAMVKTOLXRPOBX-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.76
Rot. Bonds1

About 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one

2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one (PubChem CID 75985549) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one
PubChem CID75985549
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one
SMILESCC1COCCN1c1nc(Cl)nc2c1C(=O)OC2(C)C
InChIInChI=1S/C13H16ClN3O3/c1-7-6-19-5-4-17(7)10-8-9(15-12(14)16-10)13(2,3)20-11(8)18/h7H,4-6H2,1-3H3
InChIKeyYAMVKTOLXRPOBX-UHFFFAOYSA-N
XLogP1.76
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one (CID 75985549) is 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one is CC1COCCN1c1nc(Cl)nc2c1C(=O)OC2(C)C.
What is the InChIKey of 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one?
The InChIKey is YAMVKTOLXRPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-7-6-19-5-4-17(7)10-8-9(15-12(14)16-10)13(2,3)20-11(8)18/h7H,4-6H2,1-3H3.
What are the key properties of 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one?
2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one has a molecular weight of 297.74 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,7-dimethyl-4-(3-methylmorpholin-4-yl)furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 75985549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).