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

C21H19ClN4O2 — CID 20960554

IUPACN-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESClc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1
InChIInChI=1S/C21H19ClN4O2/c22-17-4-2-1-3-14(17)11-26-8-7-18-15(12-26)10-23-21(25-18)24-16-5-6-19-20(9-16)28-13-27-19/h1-6,9-10H,7-8,11-13H2,(H,23,24,25)
InChIKeyVULFPRDJSLUKRC-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.16
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960554) 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-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960554
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESClc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1
InChIInChI=1S/C21H19ClN4O2/c22-17-4-2-1-3-14(17)11-26-8-7-18-15(12-26)10-23-21(25-18)24-16-5-6-19-20(9-16)28-13-27-19/h1-6,9-10H,7-8,11-13H2,(H,23,24,25)
InChIKeyVULFPRDJSLUKRC-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-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960554) is N-(1,3-benzodioxol-5-yl)-6-[(2-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-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Clc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is VULFPRDJSLUKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c22-17-4-2-1-3-14(17)11-26-8-7-18-15(12-26)10-23-21(25-18)24-16-5-6-19-20(9-16)28-13-27-19/h1-6,9-10H,7-8,11-13H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-6-[(2-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-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).