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

C21H22N4O2S — CID 20960586

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)s1
InChIInChI=1S/C21H22N4O2S/c1-14-2-4-17(28-14)13-25-7-6-18-15(12-25)11-22-21(24-18)23-16-3-5-19-20(10-16)27-9-8-26-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,23,24)
InChIKeyCJEAXDHMMFBHMV-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.92
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960586) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960586
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)s1
InChIInChI=1S/C21H22N4O2S/c1-14-2-4-17(28-14)13-25-7-6-18-15(12-25)11-22-21(24-18)23-16-3-5-19-20(10-16)27-9-8-26-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,23,24)
InChIKeyCJEAXDHMMFBHMV-UHFFFAOYSA-N
XLogP3.92
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960586) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Cc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is CJEAXDHMMFBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-2-4-17(28-14)13-25-7-6-18-15(12-25)11-22-21(24-18)23-16-3-5-19-20(10-16)27-9-8-26-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 394.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).