6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H22F2N4O2 — CID 121455965

IUPAC6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)cc(F)c1F
InChIInChI=1S/C22H22F2N4O2/c1-29-9-4-10-30-20-12-16(11-17(23)21(20)24)28-8-6-18-15(14-28)13-26-22(27-18)19-5-2-3-7-25-19/h2-3,5,7,11-13H,4,6,8-10,14H2,1H3
InChIKeyXUFLAFNAKKJMJD-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.79
Rot. Bonds7

About 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 121455965) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID121455965
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)cc(F)c1F
InChIInChI=1S/C22H22F2N4O2/c1-29-9-4-10-30-20-12-16(11-17(23)21(20)24)28-8-6-18-15(14-28)13-26-22(27-18)19-5-2-3-7-25-19/h2-3,5,7,11-13H,4,6,8-10,14H2,1H3
InChIKeyXUFLAFNAKKJMJD-UHFFFAOYSA-N
XLogP3.79
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 121455965) is 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)cc(F)c1F.
What is the InChIKey of 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is XUFLAFNAKKJMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-29-9-4-10-30-20-12-16(11-17(23)21(20)24)28-8-6-18-15(14-28)13-26-22(27-18)19-5-2-3-7-25-19/h2-3,5,7,11-13H,4,6,8-10,14H2,1H3.
What are the key properties of 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 412.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 121455965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).