[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C27H34N4O2 — CID 91633224

IUPAC[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc(CC(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C27H34N4O2/c1-5-23-22(18-21-10-8-20(4)9-11-21)26(29-25(28-23)17-19(2)3)30-12-14-31(15-13-30)27(32)24-7-6-16-33-24/h6-11,16,19H,5,12-15,17-18H2,1-4H3
InChIKeyUBJHYKPKTVQOKA-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.69
Rot. Bonds7

About [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 91633224) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID91633224
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc(CC(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C27H34N4O2/c1-5-23-22(18-21-10-8-20(4)9-11-21)26(29-25(28-23)17-19(2)3)30-12-14-31(15-13-30)27(32)24-7-6-16-33-24/h6-11,16,19H,5,12-15,17-18H2,1-4H3
InChIKeyUBJHYKPKTVQOKA-UHFFFAOYSA-N
XLogP4.69
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83287610
(2-chlorophenyl)-[4-[6-ethyl-2-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282911
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 42775080
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979
furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone
CID 110498474
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
furan-2-yl-[4-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112890442
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 1029573
[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287115
[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 56881987
3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3438221

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 91633224) is [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is CCc1nc(CC(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc(C)cc1.
What is the InChIKey of [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is UBJHYKPKTVQOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-5-23-22(18-21-10-8-20(4)9-11-21)26(29-25(28-23)17-19(2)3)30-12-14-31(15-13-30)27(32)24-7-6-16-33-24/h6-11,16,19H,5,12-15,17-18H2,1-4H3.
What are the key properties of [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 446.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 91633224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).