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

C25H28N4O4 — CID 20960571

IUPACN-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OCC
InChIInChI=1S/C25H28N4O4/c1-3-30-21-7-5-17(11-23(21)31-4-2)14-29-10-9-20-18(15-29)13-26-25(28-20)27-19-6-8-22-24(12-19)33-16-32-22/h5-8,11-13H,3-4,9-10,14-16H2,1-2H3,(H,26,27,28)
InChIKeyYYZCFVQPVSUPIM-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.30
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960571) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960571
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OCC
InChIInChI=1S/C25H28N4O4/c1-3-30-21-7-5-17(11-23(21)31-4-2)14-29-10-9-20-18(15-29)13-26-25(28-20)27-19-6-8-22-24(12-19)33-16-32-22/h5-8,11-13H,3-4,9-10,14-16H2,1-2H3,(H,26,27,28)
InChIKeyYYZCFVQPVSUPIM-UHFFFAOYSA-N
XLogP4.30
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.30
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-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960571) is N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)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-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is CCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OCC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is YYZCFVQPVSUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-30-21-7-5-17(11-23(21)31-4-2)14-29-10-9-20-18(15-29)13-26-25(28-20)27-19-6-8-22-24(12-19)33-16-32-22/h5-8,11-13H,3-4,9-10,14-16H2,1-2H3,(H,26,27,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-6-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 448.52 g/mol, XLogP of 4.30, 8 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-[(3,4-diethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).