6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C27H28F2N4O3 — CID 42870693

IUPAC6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(Cc2ccc4c(c2)OCO4)CC3)CC1
InChIInChI=1S/C27H28F2N4O3/c1-17-6-10-33(11-7-17)27-30-22-8-9-32(14-18-2-4-24-25(12-18)35-16-34-24)15-20(22)26(31-27)36-23-5-3-19(28)13-21(23)29/h2-5,12-13,17H,6-11,14-16H2,1H3
InChIKeyAIOVDPJZMOCDTM-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.07
Rot. Bonds5

About 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 42870693) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID42870693
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(Cc2ccc4c(c2)OCO4)CC3)CC1
InChIInChI=1S/C27H28F2N4O3/c1-17-6-10-33(11-7-17)27-30-22-8-9-32(14-18-2-4-24-25(12-18)35-16-34-24)15-20(22)26(31-27)36-23-5-3-19(28)13-21(23)29/h2-5,12-13,17H,6-11,14-16H2,1H3
InChIKeyAIOVDPJZMOCDTM-UHFFFAOYSA-N
XLogP5.07
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

4-[6-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072518
6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072435
2-[[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-6-methoxyphenol
CID 46072530
(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001990
4-[6-[(4-fluorophenyl)methyl]-4-(2-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072197
3-[[4-(2-fluorophenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 42870724
4-[6-[(2-fluoro-5-methylphenyl)methyl]-4-(2-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072361
4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42870625
1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073635
6-[(2,5-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674509
6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072918
4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072187

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 42870693) is 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(Cc2ccc4c(c2)OCO4)CC3)CC1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is AIOVDPJZMOCDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-17-6-10-33(11-7-17)27-30-22-8-9-32(14-18-2-4-24-25(12-18)35-16-34-24)15-20(22)26(31-27)36-23-5-3-19(28)13-21(23)29/h2-5,12-13,17H,6-11,14-16H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 494.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 42870693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).