1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone

C16H24N4O2 — CID 56909196

IUPAC1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
SMILESCCc1nc2c(c(NC3CCC3)n1)CCN(C(=O)CO)CC2
InChIInChI=1S/C16H24N4O2/c1-2-14-18-13-7-9-20(15(22)10-21)8-6-12(13)16(19-14)17-11-4-3-5-11/h11,21H,2-10H2,1H3,(H,17,18,19)
InChIKeyTVEVQSTTYUTJFP-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.92
Rot. Bonds4

About 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone

1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone (PubChem CID 56909196) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
PubChem CID56909196
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
SMILESCCc1nc2c(c(NC3CCC3)n1)CCN(C(=O)CO)CC2
InChIInChI=1S/C16H24N4O2/c1-2-14-18-13-7-9-20(15(22)10-21)8-6-12(13)16(19-14)17-11-4-3-5-11/h11,21H,2-10H2,1H3,(H,17,18,19)
InChIKeyTVEVQSTTYUTJFP-UHFFFAOYSA-N
XLogP0.92
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone (CID 56909196) is 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone is CCc1nc2c(c(NC3CCC3)n1)CCN(C(=O)CO)CC2.
What is the InChIKey of 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone?
The InChIKey is TVEVQSTTYUTJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-2-14-18-13-7-9-20(15(22)10-21)8-6-12(13)16(19-14)17-11-4-3-5-11/h11,21H,2-10H2,1H3,(H,17,18,19).
What are the key properties of 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone?
1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone has a molecular weight of 304.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone is sourced from PubChem (CID 56909196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).