1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

C27H29N5O2 — CID 90516679

IUPAC1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)CC2=O)cc1C
InChIInChI=1S/C27H29N5O2/c1-19-8-9-23(14-20(19)2)32-17-22(15-26(32)33)27(34)31-12-10-30(11-13-31)25-16-24(28-18-29-25)21-6-4-3-5-7-21/h3-9,14,16,18,22H,10-13,15,17H2,1-2H3
InChIKeyNXOCEQOSEPNZPS-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.46
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 90516679) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID90516679
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)CC2=O)cc1C
InChIInChI=1S/C27H29N5O2/c1-19-8-9-23(14-20(19)2)32-17-22(15-26(32)33)27(34)31-12-10-30(11-13-31)25-16-24(28-18-29-25)21-6-4-3-5-7-21/h3-9,14,16,18,22H,10-13,15,17H2,1-2H3
InChIKeyNXOCEQOSEPNZPS-UHFFFAOYSA-N
XLogP3.46
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 122345384
1-(3,4-dimethylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186142
1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 16883409
1-(3,4-dimethylphenyl)-4-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332252
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 90545263
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108736983
(4R)-1-(3,4-dimethylphenyl)-4-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-2-one
CID 100714642
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
1-(4-methoxyphenyl)-4-[4-(6-phenylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108729975
4-[4-[6-(diethylamino)pyridazin-3-yl]piperazine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 122335467

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 90516679) is 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is Cc1ccc(N2CC(C(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is NXOCEQOSEPNZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-19-8-9-23(14-20(19)2)32-17-22(15-26(32)33)27(34)31-12-10-30(11-13-31)25-16-24(28-18-29-25)21-6-4-3-5-7-21/h3-9,14,16,18,22H,10-13,15,17H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90516679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).