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

C21H19ClN4O2 — CID 20960537

IUPACN-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESClc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)c1
InChIInChI=1S/C21H19ClN4O2/c22-16-3-1-2-14(8-16)11-26-7-6-18-15(12-26)10-23-21(25-18)24-17-4-5-19-20(9-17)28-13-27-19/h1-5,8-10H,6-7,11-13H2,(H,23,24,25)
InChIKeyOHRLJXWFZMFXSQ-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.16
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960537) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960537
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESClc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)c1
InChIInChI=1S/C21H19ClN4O2/c22-16-3-1-2-14(8-16)11-26-7-6-18-15(12-26)10-23-21(25-18)24-17-4-5-19-20(9-17)28-13-27-19/h1-5,8-10H,6-7,11-13H2,(H,23,24,25)
InChIKeyOHRLJXWFZMFXSQ-UHFFFAOYSA-N
XLogP4.16
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960537) is N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)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-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Clc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is OHRLJXWFZMFXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c22-16-3-1-2-14(8-16)11-26-7-6-18-15(12-26)10-23-21(25-18)24-17-4-5-19-20(9-17)28-13-27-19/h1-5,8-10H,6-7,11-13H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 394.86 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).