6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

C22H30N4O3 — CID 53107592

IUPAC6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCc1cccc(C(=O)N2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)c1
InChIInChI=1S/C22H30N4O3/c1-15(2)25-19(14-20(27)26(16(3)4)22(25)29)23-9-11-24(12-10-23)21(28)18-8-6-7-17(5)13-18/h6-8,13-16H,9-12H2,1-5H3
InChIKeyPJYMFVNANNSTCM-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.44
Rot. Bonds4

About 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 53107592) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID53107592
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCc1cccc(C(=O)N2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)c1
InChIInChI=1S/C22H30N4O3/c1-15(2)25-19(14-20(27)26(16(3)4)22(25)29)23-9-11-24(12-10-23)21(28)18-8-6-7-17(5)13-18/h6-8,13-16H,9-12H2,1-5H3
InChIKeyPJYMFVNANNSTCM-UHFFFAOYSA-N
XLogP2.44
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
CID 53107645
6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107676
6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107672
N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 53107673
[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113075595
6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107633
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080334
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93072507
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 63337612

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (CID 53107592) is 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is Cc1cccc(C(=O)N2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)c1.
What is the InChIKey of 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is PJYMFVNANNSTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)25-19(14-20(27)26(16(3)4)22(25)29)23-9-11-24(12-10-23)21(28)18-8-6-7-17(5)13-18/h6-8,13-16H,9-12H2,1-5H3.
What are the key properties of 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 398.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 53107592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).