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'}

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

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Related Compounds

3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
CID 178170919
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one
CID 169262578
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667
CID 87181285
CID 87181285
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746998
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614

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).