(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C19H12Cl2F2N4O — CID 90407464

IUPAC(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1
InChIInChI=1S/C19H12Cl2F2N4O/c20-16-11(4-5-12(22)17(16)21)19(28)27-7-6-10-14(8-27)24-9-25-18(10)13-2-1-3-15(23)26-13/h1-5,9H,6-8H2
InChIKeyJIWPDPJWVHKCTB-UHFFFAOYSA-N
MW421.23 g/mol
LogP4.32
Rot. Bonds2

About (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 90407464) has the molecular formula C19H12Cl2F2N4O and a molecular weight of 421.23 g/mol. Its IUPAC name is (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID90407464
Molecular FormulaC19H12Cl2F2N4O
Molecular Weight421.23 g/mol
Exact Mass420.04
IUPAC Name(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1
InChIInChI=1S/C19H12Cl2F2N4O/c20-16-11(4-5-12(22)17(16)21)19(28)27-7-6-10-14(8-27)24-9-25-18(10)13-2-1-3-15(23)26-13/h1-5,9H,6-8H2
InChIKeyJIWPDPJWVHKCTB-UHFFFAOYSA-N
XLogP4.32
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 90407464) is (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is O=C(c1ccc(F)c(Cl)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1.
What is the InChIKey of (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is JIWPDPJWVHKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F2N4O/c20-16-11(4-5-12(22)17(16)21)19(28)27-7-6-10-14(8-27)24-9-25-18(10)13-2-1-3-15(23)26-13/h1-5,9H,6-8H2.
What are the key properties of (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 421.23 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 90407464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).