6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C26H30FN5O — CID 20960953

IUPAC6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1ccc(CN2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1
InChIInChI=1S/C26H30FN5O/c1-2-33-22-9-7-20(8-10-22)18-30-12-11-24-21(19-30)17-28-26(29-24)32-15-13-31(14-16-32)25-6-4-3-5-23(25)27/h3-10,17H,2,11-16,18-19H2,1H3
InChIKeyGLQOUQVOFZQZRD-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.90
Rot. Bonds6

About 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 20960953) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID20960953
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1ccc(CN2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1
InChIInChI=1S/C26H30FN5O/c1-2-33-22-9-7-20(8-10-22)18-30-12-11-24-21(19-30)17-28-26(29-24)32-15-13-31(14-16-32)25-6-4-3-5-23(25)27/h3-10,17H,2,11-16,18-19H2,1H3
InChIKeyGLQOUQVOFZQZRD-UHFFFAOYSA-N
XLogP3.90
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 20960953) is 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCOc1ccc(CN2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1.
What is the InChIKey of 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GLQOUQVOFZQZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-2-33-22-9-7-20(8-10-22)18-30-12-11-24-21(19-30)17-28-26(29-24)32-15-13-31(14-16-32)25-6-4-3-5-23(25)27/h3-10,17H,2,11-16,18-19H2,1H3.
What are the key properties of 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 447.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 20960953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).