N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C24H26N4O4 — CID 20960541

IUPACN-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OC
InChIInChI=1S/C24H26N4O4/c1-3-30-20-6-4-16(10-22(20)29-2)13-28-9-8-19-17(14-28)12-25-24(27-19)26-18-5-7-21-23(11-18)32-15-31-21/h4-7,10-12H,3,8-9,13-15H2,1-2H3,(H,25,26,27)
InChIKeyFTCGPOIQEDCLGR-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.91
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960541) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960541
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OC
InChIInChI=1S/C24H26N4O4/c1-3-30-20-6-4-16(10-22(20)29-2)13-28-9-8-19-17(14-28)12-25-24(27-19)26-18-5-7-21-23(11-18)32-15-31-21/h4-7,10-12H,3,8-9,13-15H2,1-2H3,(H,25,26,27)
InChIKeyFTCGPOIQEDCLGR-UHFFFAOYSA-N
XLogP3.91
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960541) is N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is CCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is FTCGPOIQEDCLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-30-20-6-4-16(10-22(20)29-2)13-28-9-8-19-17(14-28)12-25-24(27-19)26-18-5-7-21-23(11-18)32-15-31-21/h4-7,10-12H,3,8-9,13-15H2,1-2H3,(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 434.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).