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

C21H22N4O2S — CID 20960595

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccsc1CN1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1
InChIInChI=1S/C21H22N4O2S/c1-14-5-9-28-20(14)13-25-6-4-17-15(12-25)11-22-21(24-17)23-16-2-3-18-19(10-16)27-8-7-26-18/h2-3,5,9-11H,4,6-8,12-13H2,1H3,(H,22,23,24)
InChIKeyHUMJMLGTLWEMGZ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.92
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3-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-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960595) 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-[(3-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-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID20960595
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccsc1CN1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1
InChIInChI=1S/C21H22N4O2S/c1-14-5-9-28-20(14)13-25-6-4-17-15(12-25)11-22-21(24-17)23-16-2-3-18-19(10-16)27-8-7-26-18/h2-3,5,9-11H,4,6-8,12-13H2,1H3,(H,22,23,24)
InChIKeyHUMJMLGTLWEMGZ-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-[(3-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-[(3-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-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960595) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3-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-[(3-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-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Cc1ccsc1CN1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is HUMJMLGTLWEMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-5-9-28-20(14)13-25-6-4-17-15(12-25)11-22-21(24-17)23-16-2-3-18-19(10-16)27-8-7-26-18/h2-3,5,9-11H,4,6-8,12-13H2,1H3,(H,22,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3-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-[(3-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-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).