[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone

C17H24N4O2 — CID 118743298

IUPAC[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCc2ncnc(NC3CCC3)c2CC1
InChIInChI=1S/C17H24N4O2/c22-17(15-5-2-10-23-15)21-8-6-13-14(7-9-21)18-11-19-16(13)20-12-3-1-4-12/h11-12,15H,1-10H2,(H,18,19,20)
InChIKeyHWBQBTFWJDNMAP-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.55
Rot. Bonds3

About [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone

[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone (PubChem CID 118743298) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
PubChem CID118743298
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCc2ncnc(NC3CCC3)c2CC1
InChIInChI=1S/C17H24N4O2/c22-17(15-5-2-10-23-15)21-8-6-13-14(7-9-21)18-11-19-16(13)20-12-3-1-4-12/h11-12,15H,1-10H2,(H,18,19,20)
InChIKeyHWBQBTFWJDNMAP-UHFFFAOYSA-N
XLogP1.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone (CID 118743298) is [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCc2ncnc(NC3CCC3)c2CC1.
What is the InChIKey of [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone?
The InChIKey is HWBQBTFWJDNMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-17(15-5-2-10-23-15)21-8-6-13-14(7-9-21)18-11-19-16(13)20-12-3-1-4-12/h11-12,15H,1-10H2,(H,18,19,20).
What are the key properties of [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone?
[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone has a molecular weight of 316.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 118743298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).