2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one

C17H11ClFN3O3 — CID 146344757

IUPAC2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESNc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(F)cc1Cl)OC2=O
InChIInChI=1S/C17H11ClFN3O3/c18-10-7-9(19)4-3-8(10)6-12-15-13(16(23)25-12)14(21-17(20)22-15)11-2-1-5-24-11/h1-5,7,12H,6H2,(H2,20,21,22)
InChIKeyODLYNDZCATXQRO-UHFFFAOYSA-N
MW359.74 g/mol
LogP3.57
Rot. Bonds3

About 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one

2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146344757) has the molecular formula C17H11ClFN3O3 and a molecular weight of 359.74 g/mol. Its IUPAC name is 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146344757
Molecular FormulaC17H11ClFN3O3
Molecular Weight359.74 g/mol
Exact Mass359.05
IUPAC Name2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESNc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(F)cc1Cl)OC2=O
InChIInChI=1S/C17H11ClFN3O3/c18-10-7-9(19)4-3-8(10)6-12-15-13(16(23)25-12)14(21-17(20)22-15)11-2-1-5-24-11/h1-5,7,12H,6H2,(H2,20,21,22)
InChIKeyODLYNDZCATXQRO-UHFFFAOYSA-N
XLogP3.57
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (CID 146344757) is 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is Nc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(F)cc1Cl)OC2=O.
What is the InChIKey of 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is ODLYNDZCATXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O3/c18-10-7-9(19)4-3-8(10)6-12-15-13(16(23)25-12)14(21-17(20)22-15)11-2-1-5-24-11/h1-5,7,12H,6H2,(H2,20,21,22).
What are the key properties of 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 359.74 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).