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

C22H21ClN4O2 — CID 20960579

IUPAC6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESClc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)c1
InChIInChI=1S/C22H21ClN4O2/c23-17-3-1-2-15(10-17)13-27-7-6-19-16(14-27)12-24-22(26-19)25-18-4-5-20-21(11-18)29-9-8-28-20/h1-5,10-12H,6-9,13-14H2,(H,24,25,26)
InChIKeyAHHLGYHHCFEDRP-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.20
Rot. Bonds4

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

6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960579) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960579
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESClc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)c1
InChIInChI=1S/C22H21ClN4O2/c23-17-3-1-2-15(10-17)13-27-7-6-19-16(14-27)12-24-22(26-19)25-18-4-5-20-21(11-18)29-9-8-28-20/h1-5,10-12H,6-9,13-14H2,(H,24,25,26)
InChIKeyAHHLGYHHCFEDRP-UHFFFAOYSA-N
XLogP4.20
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960579) is 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Clc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)c1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is AHHLGYHHCFEDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-17-3-1-2-15(10-17)13-27-7-6-19-16(14-27)12-24-22(26-19)25-18-4-5-20-21(11-18)29-9-8-28-20/h1-5,10-12H,6-9,13-14H2,(H,24,25,26).
What are the key properties of 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 408.89 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).