4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one

C15H10Cl3FN4O2 — CID 170042008

IUPAC4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
SMILESCCCOc1ccnc(Cl)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C15H10Cl3FN4O2/c1-2-5-25-9-3-4-20-13(18)10(9)23-14-7(11(16)22-15(23)24)6-8(19)12(17)21-14/h3-4,6H,2,5H2,1H3
InChIKeyIOFJXQANAUMKJT-UHFFFAOYSA-N
MW403.63 g/mol
LogP4.06
Rot. Bonds4

About 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one

4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 170042008) has the molecular formula C15H10Cl3FN4O2 and a molecular weight of 403.63 g/mol. Its IUPAC name is 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
PubChem CID170042008
Molecular FormulaC15H10Cl3FN4O2
Molecular Weight403.63 g/mol
Exact Mass401.99
IUPAC Name4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
SMILESCCCOc1ccnc(Cl)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C15H10Cl3FN4O2/c1-2-5-25-9-3-4-20-13(18)10(9)23-14-7(11(16)22-15(23)24)6-8(19)12(17)21-14/h3-4,6H,2,5H2,1H3
InChIKeyIOFJXQANAUMKJT-UHFFFAOYSA-N
XLogP4.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.63
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 170042008) is 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one is CCCOc1ccnc(Cl)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)nc21.
What is the InChIKey of 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is IOFJXQANAUMKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3FN4O2/c1-2-5-25-9-3-4-20-13(18)10(9)23-14-7(11(16)22-15(23)24)6-8(19)12(17)21-14/h3-4,6H,2,5H2,1H3.
What are the key properties of 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 403.63 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-(2-chloro-4-propoxy-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 170042008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).