4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C17H27N5O — CID 56914628

IUPAC4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NC3COC4(CCCCC4)C3)n1)CCNCC2
InChIInChI=1S/C17H27N5O/c18-16-21-14-5-9-19-8-4-13(14)15(22-16)20-12-10-17(23-11-12)6-2-1-3-7-17/h12,19H,1-11H2,(H3,18,20,21,22)
InChIKeyQZGTWOQHNZCJMW-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.65
Rot. Bonds2

About 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56914628) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56914628
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NC3COC4(CCCCC4)C3)n1)CCNCC2
InChIInChI=1S/C17H27N5O/c18-16-21-14-5-9-19-8-4-13(14)15(22-16)20-12-10-17(23-11-12)6-2-1-3-7-17/h12,19H,1-11H2,(H3,18,20,21,22)
InChIKeyQZGTWOQHNZCJMW-UHFFFAOYSA-N
XLogP1.65
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102212
4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 117102470
4-N-cyclohexylspiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2,4-diamine
CID 143863516
(3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97193871
4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 70755894
4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 56893747
1,6-dimethyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97197203
1,6-dimethyl-N-(1-oxaspiro[4.5]decan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72882858
N-[(3R)-1-oxaspiro[4.5]decan-3-yl]pyrazin-2-amine
CID 39796668
N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 121229442
4-[3-[(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]cyclobutyl]-1H-pyrimidin-6-one
CID 136662198
(3S)-N-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97192622

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56914628) is 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NC3COC4(CCCCC4)C3)n1)CCNCC2.
What is the InChIKey of 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is QZGTWOQHNZCJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c18-16-21-14-5-9-19-8-4-13(14)15(22-16)20-12-10-17(23-11-12)6-2-1-3-7-17/h12,19H,1-11H2,(H3,18,20,21,22).
What are the key properties of 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 317.44 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-oxaspiro[4.5]decan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56914628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).