N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H24N4O — CID 56901612

IUPACN-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1nc2c(c(NC3COC4(CCCC4)C3)n1)CCNCC2
InChIInChI=1S/C16H24N4O/c1-2-6-16(5-1)9-12(10-21-16)20-15-13-3-7-17-8-4-14(13)18-11-19-15/h11-12,17H,1-10H2,(H,18,19,20)
InChIKeyXCBBROOCCRMEIE-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.68
Rot. Bonds2

About N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56901612) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56901612
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC NameN-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1nc2c(c(NC3COC4(CCCC4)C3)n1)CCNCC2
InChIInChI=1S/C16H24N4O/c1-2-6-16(5-1)9-12(10-21-16)20-15-13-3-7-17-8-4-14(13)18-11-19-15/h11-12,17H,1-10H2,(H,18,19,20)
InChIKeyXCBBROOCCRMEIE-UHFFFAOYSA-N
XLogP1.68
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56901612) is N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1nc2c(c(NC3COC4(CCCC4)C3)n1)CCNCC2.
What is the InChIKey of N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is XCBBROOCCRMEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-2-6-16(5-1)9-12(10-21-16)20-15-13-3-7-17-8-4-14(13)18-11-19-15/h11-12,17H,1-10H2,(H,18,19,20).
What are the key properties of N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 288.39 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxaspiro[4.4]nonan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56901612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).