4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one

C15H12Cl3FN4O — CID 158899158

IUPAC4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
SMILESCC(C)c1nccc(Cl)c1N1C(=O)NC(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C15H12Cl3FN4O/c1-6(2)10-11(8(16)3-4-20-10)23-14-7(12(17)22-15(23)24)5-9(19)13(18)21-14/h3-6,12H,1-2H3,(H,22,24)
InChIKeyGQUVLHUBQVBJCE-UHFFFAOYSA-N
MW389.65 g/mol
LogP5.14
Rot. Bonds2

About 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one

4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one (PubChem CID 158899158) has the molecular formula C15H12Cl3FN4O and a molecular weight of 389.65 g/mol. Its IUPAC name is 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
PubChem CID158899158
Molecular FormulaC15H12Cl3FN4O
Molecular Weight389.65 g/mol
Exact Mass388.01
IUPAC Name4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
SMILESCC(C)c1nccc(Cl)c1N1C(=O)NC(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C15H12Cl3FN4O/c1-6(2)10-11(8(16)3-4-20-10)23-14-7(12(17)22-15(23)24)5-9(19)13(18)21-14/h3-6,12H,1-2H3,(H,22,24)
InChIKeyGQUVLHUBQVBJCE-UHFFFAOYSA-N
XLogP5.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one (CID 158899158) is 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one is CC(C)c1nccc(Cl)c1N1C(=O)NC(Cl)c2cc(F)c(Cl)nc21.
What is the InChIKey of 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is GQUVLHUBQVBJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3FN4O/c1-6(2)10-11(8(16)3-4-20-10)23-14-7(12(17)22-15(23)24)5-9(19)13(18)21-14/h3-6,12H,1-2H3,(H,22,24).
What are the key properties of 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 389.65 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).