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

C22H20ClFN4O2 — CID 20960597

IUPAC6-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESFc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)ccc1Cl
InChIInChI=1S/C22H20ClFN4O2/c23-17-3-1-14(9-18(17)24)12-28-6-5-19-15(13-28)11-25-22(27-19)26-16-2-4-20-21(10-16)30-8-7-29-20/h1-4,9-11H,5-8,12-13H2,(H,25,26,27)
InChIKeyPMJXXHHMIPXPJZ-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.34
Rot. Bonds4

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

6-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960597) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 6-[(4-chloro-3-fluorophenyl)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-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960597
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name6-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESFc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)ccc1Cl
InChIInChI=1S/C22H20ClFN4O2/c23-17-3-1-14(9-18(17)24)12-28-6-5-19-15(13-28)11-25-22(27-19)26-16-2-4-20-21(10-16)30-8-7-29-20/h1-4,9-11H,5-8,12-13H2,(H,25,26,27)
InChIKeyPMJXXHHMIPXPJZ-UHFFFAOYSA-N
XLogP4.34
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-fluorophenyl)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-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960597) is 6-[(4-chloro-3-fluorophenyl)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-[(4-chloro-3-fluorophenyl)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-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Fc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)ccc1Cl.
What is the InChIKey of 6-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is PMJXXHHMIPXPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c23-17-3-1-14(9-18(17)24)12-28-6-5-19-15(13-28)11-25-22(27-19)26-16-2-4-20-21(10-16)30-8-7-29-20/h1-4,9-11H,5-8,12-13H2,(H,25,26,27).
What are the key properties of 6-[(4-chloro-3-fluorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-[(4-chloro-3-fluorophenyl)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 426.88 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-3-fluorophenyl)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 20960597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).