4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

C19H25N5O2 — CID 56749101

IUPAC4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN(C)c1nc2c(c(NCc3ccc4c(c3)OCCCO4)n1)CCNC2
InChIInChI=1S/C19H25N5O2/c1-24(2)19-22-15-12-20-7-6-14(15)18(23-19)21-11-13-4-5-16-17(10-13)26-9-3-8-25-16/h4-5,10,20H,3,6-9,11-12H2,1-2H3,(H,21,22,23)
InChIKeyWIEBCEHAENIVAG-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.96
Rot. Bonds4

About 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 56749101) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID56749101
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN(C)c1nc2c(c(NCc3ccc4c(c3)OCCCO4)n1)CCNC2
InChIInChI=1S/C19H25N5O2/c1-24(2)19-22-15-12-20-7-6-14(15)18(23-19)21-11-13-4-5-16-17(10-13)26-9-3-8-25-16/h4-5,10,20H,3,6-9,11-12H2,1-2H3,(H,21,22,23)
InChIKeyWIEBCEHAENIVAG-UHFFFAOYSA-N
XLogP1.96
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56908166
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56890220
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960750
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82946011
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
5-[3-[[[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 56744472
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (CID 56749101) is 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is CN(C)c1nc2c(c(NCc3ccc4c(c3)OCCCO4)n1)CCNC2.
What is the InChIKey of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is WIEBCEHAENIVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-24(2)19-22-15-12-20-7-6-14(15)18(23-19)21-11-13-4-5-16-17(10-13)26-9-3-8-25-16/h4-5,10,20H,3,6-9,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 355.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-N,2-N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 56749101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).