6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C19H17F3N6O — CID 122669658

IUPAC6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)nc(OCC(F)F)c1
InChIInChI=1S/C19H17F3N6O/c1-11-13-9-25-19(18-23-4-2-5-24-18)26-14(13)3-6-28(11)12-7-16(22)27-17(8-12)29-10-15(20)21/h2,4-5,7-9,11,15H,3,6,10H2,1H3
InChIKeyXIGNYUBJSSKYRG-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.24
Rot. Bonds5

About 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 122669658) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID122669658
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)nc(OCC(F)F)c1
InChIInChI=1S/C19H17F3N6O/c1-11-13-9-25-19(18-23-4-2-5-24-18)26-14(13)3-6-28(11)12-7-16(22)27-17(8-12)29-10-15(20)21/h2,4-5,7-9,11,15H,3,6,10H2,1H3
InChIKeyXIGNYUBJSSKYRG-UHFFFAOYSA-N
XLogP3.24
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 122669658) is 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)nc(OCC(F)F)c1.
What is the InChIKey of 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is XIGNYUBJSSKYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-11-13-9-25-19(18-23-4-2-5-24-18)26-14(13)3-6-28(11)12-7-16(22)27-17(8-12)29-10-15(20)21/h2,4-5,7-9,11,15H,3,6,10H2,1H3.
What are the key properties of 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 402.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-difluoroethoxy)-6-fluoro-4-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 122669658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).