3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one

C20H14ClFN4O3 — CID 59139132

IUPAC3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(Oc3nccc(Cl)n3)ccc12
InChIInChI=1S/C20H14ClFN4O3/c1-10-13-3-2-12(28-20-25-7-5-16(21)26-20)9-15(13)29-19(27)14(10)8-11-4-6-24-18(23)17(11)22/h2-7,9H,8H2,1H3,(H2,23,24)
InChIKeyDIGCSTLMEMUFJH-UHFFFAOYSA-N
MW412.81 g/mol
LogP4.04
Rot. Bonds4

About 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one

3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one (PubChem CID 59139132) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
PubChem CID59139132
Molecular FormulaC20H14ClFN4O3
Molecular Weight412.81 g/mol
Exact Mass412.07
IUPAC Name3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(Oc3nccc(Cl)n3)ccc12
InChIInChI=1S/C20H14ClFN4O3/c1-10-13-3-2-12(28-20-25-7-5-16(21)26-20)9-15(13)29-19(27)14(10)8-11-4-6-24-18(23)17(11)22/h2-7,9H,8H2,1H3,(H2,23,24)
InChIKeyDIGCSTLMEMUFJH-UHFFFAOYSA-N
XLogP4.04
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one?
The IUPAC name of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one (CID 59139132) is 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one?
The canonical SMILES for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one is Cc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(Oc3nccc(Cl)n3)ccc12.
What is the InChIKey of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one?
The InChIKey is DIGCSTLMEMUFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c1-10-13-3-2-12(28-20-25-7-5-16(21)26-20)9-15(13)29-19(27)14(10)8-11-4-6-24-18(23)17(11)22/h2-7,9H,8H2,1H3,(H2,23,24).
What are the key properties of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one?
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one has a molecular weight of 412.81 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one is sourced from PubChem (CID 59139132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).