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

C18H13ClFN3O3 — CID 146344796

IUPAC2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2cc(Cl)ccc2F)o1
InChIInChI=1S/C18H13ClFN3O3/c1-8-2-5-12(25-8)15-14-16(23-18(21)22-15)13(26-17(14)24)7-9-6-10(19)3-4-11(9)20/h2-6,13H,7H2,1H3,(H2,21,22,23)
InChIKeyLRFYPBBSPKAXNP-UHFFFAOYSA-N
MW373.77 g/mol
LogP3.87
Rot. Bonds3

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

2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146344796) has the molecular formula C18H13ClFN3O3 and a molecular weight of 373.77 g/mol. Its IUPAC name is 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146344796
Molecular FormulaC18H13ClFN3O3
Molecular Weight373.77 g/mol
Exact Mass373.06
IUPAC Name2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2cc(Cl)ccc2F)o1
InChIInChI=1S/C18H13ClFN3O3/c1-8-2-5-12(25-8)15-14-16(23-18(21)22-15)13(26-17(14)24)7-9-6-10(19)3-4-11(9)20/h2-6,13H,7H2,1H3,(H2,21,22,23)
InChIKeyLRFYPBBSPKAXNP-UHFFFAOYSA-N
XLogP3.87
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (CID 146344796) is 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2cc(Cl)ccc2F)o1.
What is the InChIKey of 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is LRFYPBBSPKAXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O3/c1-8-2-5-12(25-8)15-14-16(23-18(21)22-15)13(26-17(14)24)7-9-6-10(19)3-4-11(9)20/h2-6,13H,7H2,1H3,(H2,21,22,23).
What are the key properties of 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 373.77 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).