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

C18H12ClFN2O4 — CID 146364862

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one
SMILESCOc1nc(-c2ccco2)c2c(n1)C(Cc1cccc(Cl)c1F)OC2=O
InChIInChI=1S/C18H12ClFN2O4/c1-24-18-21-15(11-6-3-7-25-11)13-16(22-18)12(26-17(13)23)8-9-4-2-5-10(19)14(9)20/h2-7,12H,8H2,1H3
InChIKeyAWCPWXMIIUUQNP-UHFFFAOYSA-N
MW374.76 g/mol
LogP3.99
Rot. Bonds4

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

7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146364862) has the molecular formula C18H12ClFN2O4 and a molecular weight of 374.76 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146364862
Molecular FormulaC18H12ClFN2O4
Molecular Weight374.76 g/mol
Exact Mass374.05
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one
SMILESCOc1nc(-c2ccco2)c2c(n1)C(Cc1cccc(Cl)c1F)OC2=O
InChIInChI=1S/C18H12ClFN2O4/c1-24-18-21-15(11-6-3-7-25-11)13-16(22-18)12(26-17(13)23)8-9-4-2-5-10(19)14(9)20/h2-7,12H,8H2,1H3
InChIKeyAWCPWXMIIUUQNP-UHFFFAOYSA-N
XLogP3.99
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one (CID 146364862) is 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one is COc1nc(-c2ccco2)c2c(n1)C(Cc1cccc(Cl)c1F)OC2=O.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is AWCPWXMIIUUQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O4/c1-24-18-21-15(11-6-3-7-25-11)13-16(22-18)12(26-17(13)23)8-9-4-2-5-10(19)14(9)20/h2-7,12H,8H2,1H3.
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 374.76 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).