3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one

C20H12ClF2N3O3 — CID 176746998

IUPAC3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2ccnc(Cl)c2F)c(=O)oc2cc(Oc3ncccn3)cc(F)c12
InChIInChI=1S/C20H12ClF2N3O3/c1-10-13(7-11-3-6-24-18(21)17(11)23)19(27)29-15-9-12(8-14(22)16(10)15)28-20-25-4-2-5-26-20/h2-6,8-9H,7H2,1H3
InChIKeyIPGRKMJNDZGZCZ-UHFFFAOYSA-N
MW415.78 g/mol
LogP4.60
Rot. Bonds4

About 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one

3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 176746998) has the molecular formula C20H12ClF2N3O3 and a molecular weight of 415.78 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
PubChem CID176746998
Molecular FormulaC20H12ClF2N3O3
Molecular Weight415.78 g/mol
Exact Mass415.05
IUPAC Name3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2ccnc(Cl)c2F)c(=O)oc2cc(Oc3ncccn3)cc(F)c12
InChIInChI=1S/C20H12ClF2N3O3/c1-10-13(7-11-3-6-24-18(21)17(11)23)19(27)29-15-9-12(8-14(22)16(10)15)28-20-25-4-2-5-26-20/h2-6,8-9H,7H2,1H3
InChIKeyIPGRKMJNDZGZCZ-UHFFFAOYSA-N
XLogP4.60
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.78
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one (CID 176746998) is 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one is Cc1c(Cc2ccnc(Cl)c2F)c(=O)oc2cc(Oc3ncccn3)cc(F)c12.
What is the InChIKey of 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is IPGRKMJNDZGZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N3O3/c1-10-13(7-11-3-6-24-18(21)17(11)23)19(27)29-15-9-12(8-14(22)16(10)15)28-20-25-4-2-5-26-20/h2-6,8-9H,7H2,1H3.
What are the key properties of 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 415.78 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 176746998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).