1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C18H27N5O — CID 57420613

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESO=C(CN1CCc2cncnc2CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C18H27N5O/c24-18(23-10-8-22(9-11-23)16-2-1-3-16)13-21-6-4-15-12-19-14-20-17(15)5-7-21/h12,14,16H,1-11,13H2
InChIKeyQEINQLLIBKWXKP-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.57
Rot. Bonds3

About 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 57420613) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID57420613
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESO=C(CN1CCc2cncnc2CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C18H27N5O/c24-18(23-10-8-22(9-11-23)16-2-1-3-16)13-21-6-4-15-12-19-14-20-17(15)5-7-21/h12,14,16H,1-11,13H2
InChIKeyQEINQLLIBKWXKP-UHFFFAOYSA-N
XLogP0.57
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 57420613) is 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is O=C(CN1CCc2cncnc2CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is QEINQLLIBKWXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c24-18(23-10-8-22(9-11-23)16-2-1-3-16)13-21-6-4-15-12-19-14-20-17(15)5-7-21/h12,14,16H,1-11,13H2.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 329.45 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 57420613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).