benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate

C28H30N4O4 — CID 4686544

IUPACbenzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCc3ccccc3)CC2C)cc1
InChIInChI=1S/C28H30N4O4/c1-18-10-12-23(13-11-18)26(33)32-15-14-31(16-19(32)2)27(34)25-24(20(3)29-21(4)30-25)28(35)36-17-22-8-6-5-7-9-22/h5-13,19H,14-17H2,1-4H3
InChIKeyZKIVBGLOZMSMIK-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.75
Rot. Bonds5

About benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate

benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate (PubChem CID 4686544) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
PubChem CID4686544
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namebenzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCc3ccccc3)CC2C)cc1
InChIInChI=1S/C28H30N4O4/c1-18-10-12-23(13-11-18)26(33)32-15-14-31(16-19(32)2)27(34)25-24(20(3)29-21(4)30-25)28(35)36-17-22-8-6-5-7-9-22/h5-13,19H,14-17H2,1-4H3
InChIKeyZKIVBGLOZMSMIK-UHFFFAOYSA-N
XLogP3.75
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3646911
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743360
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991
prop-2-enyl 4-[4-(2-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 4566874
prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 5033555
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate (CID 4686544) is benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate is Cc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCc3ccccc3)CC2C)cc1.
What is the InChIKey of benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The InChIKey is ZKIVBGLOZMSMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18-10-12-23(13-11-18)26(33)32-15-14-31(16-19(32)2)27(34)25-24(20(3)29-21(4)30-25)28(35)36-17-22-8-6-5-7-9-22/h5-13,19H,14-17H2,1-4H3.
What are the key properties of benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 4686544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).