(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone

C18H22N4O2 — CID 121167503

IUPAC(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C18H22N4O2/c1-2-24-17-12-16(19-14-20-17)18(23)22-10-8-21(9-11-22)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyYPMRTRMHWVRXDZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.83
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone

(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone (PubChem CID 121167503) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone
PubChem CID121167503
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C18H22N4O2/c1-2-24-17-12-16(19-14-20-17)18(23)22-10-8-21(9-11-22)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyYPMRTRMHWVRXDZ-UHFFFAOYSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclohexylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone
CID 121167693
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
(4-benzylpiperazin-1-yl)-[4-(butan-2-ylamino)-2-pyridinyl]methanone
CID 109203469
1-(6-phenylmethoxypyrimidine-4-carbonyl)piperidine-4-carboxamide
CID 91816326
oxolan-2-yl-[4-(6-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]methanone
CID 121168031
(4-benzylpiperazin-1-yl)-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109346152
2-(4-benzylpiperazine-1-carbonyl)-N-propylpyridine-4-carboxamide
CID 109077665
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
(4-ethylpiperazin-1-yl)-[6-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109345465
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(6-phenylmethoxypyrimidin-4-yl)methanone
CID 121167892
(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121167730
(4-benzylpiperazin-1-yl)-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 90573738

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone (CID 121167503) is (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone is CCOc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ncn1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone?
The InChIKey is YPMRTRMHWVRXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-24-17-12-16(19-14-20-17)18(23)22-10-8-21(9-11-22)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone?
(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone is sourced from PubChem (CID 121167503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).