N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C18H27N5O2 — CID 108950957

IUPACN-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CC(=O)N1CCN(c2ncccn2)CC1)NC1CCCCCC1
InChIInChI=1S/C18H27N5O2/c24-16(21-15-6-3-1-2-4-7-15)14-17(25)22-10-12-23(13-11-22)18-19-8-5-9-20-18/h5,8-9,15H,1-4,6-7,10-14H2,(H,21,24)
InChIKeyJTLDCIDGZWRQSV-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.35
Rot. Bonds4

About N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108950957) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108950957
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CC(=O)N1CCN(c2ncccn2)CC1)NC1CCCCCC1
InChIInChI=1S/C18H27N5O2/c24-16(21-15-6-3-1-2-4-7-15)14-17(25)22-10-12-23(13-11-22)18-19-8-5-9-20-18/h5,8-9,15H,1-4,6-7,10-14H2,(H,21,24)
InChIKeyJTLDCIDGZWRQSV-UHFFFAOYSA-N
XLogP1.35
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide
CID 46987810
N-cycloheptyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990409
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
N-cycloheptyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941998
N-cyclohexyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941929
N-cyclopropyl-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 47281905
3-(4-acetylpiperazin-1-yl)-N-cycloheptyl-3-oxopropanamide
CID 108944903
N-cyclohexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146126
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657
N-cycloheptyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944377
(3S)-3-cyclohexyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)butanamide
CID 94816783
N-(cyclopentylcarbamoyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 31698296

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108950957) is N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is O=C(CC(=O)N1CCN(c2ncccn2)CC1)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is JTLDCIDGZWRQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-16(21-15-6-3-1-2-4-7-15)14-17(25)22-10-12-23(13-11-22)18-19-8-5-9-20-18/h5,8-9,15H,1-4,6-7,10-14H2,(H,21,24).
What are the key properties of N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 345.45 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108950957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).