N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H22N4O2 — CID 56890220

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1nc2c(c(NCc3ccc4c(c3)OCCCO4)n1)CCNCC2
InChIInChI=1S/C18H22N4O2/c1-8-23-16-3-2-13(10-17(16)24-9-1)11-20-18-14-4-6-19-7-5-15(14)21-12-22-18/h2-3,10,12,19H,1,4-9,11H2,(H,20,21,22)
InChIKeyPNCPHUKTUFEGOA-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.94
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56890220) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56890220
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1nc2c(c(NCc3ccc4c(c3)OCCCO4)n1)CCNCC2
InChIInChI=1S/C18H22N4O2/c1-8-23-16-3-2-13(10-17(16)24-9-1)11-20-18-14-4-6-19-7-5-15(14)21-12-22-18/h2-3,10,12,19H,1,4-9,11H2,(H,20,21,22)
InChIKeyPNCPHUKTUFEGOA-UHFFFAOYSA-N
XLogP1.94
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864
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
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56908166
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
N-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101711
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56882032
2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
CID 103477918
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)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56866225
N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154894671
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154889602

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 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) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1nc2c(c(NCc3ccc4c(c3)OCCCO4)n1)CCNCC2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is PNCPHUKTUFEGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-8-23-16-3-2-13(10-17(16)24-9-1)11-20-18-14-4-6-19-7-5-15(14)21-12-22-18/h2-3,10,12,19H,1,4-9,11H2,(H,20,21,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 326.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56890220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).