benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

C31H36N4O4 — CID 3646911

IUPACbenzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCc3ccccc3)CC2C)cc1
InChIInChI=1S/C31H36N4O4/c1-5-6-10-24-13-15-26(16-14-24)29(36)35-18-17-34(19-21(35)2)30(37)28-27(22(3)32-23(4)33-28)31(38)39-20-25-11-8-7-9-12-25/h7-9,11-16,21H,5-6,10,17-20H2,1-4H3
InChIKeyQRYKSFTYOYVYDR-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.78
Rot. Bonds8

About benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (PubChem CID 3646911) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
PubChem CID3646911
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Namebenzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCc3ccccc3)CC2C)cc1
InChIInChI=1S/C31H36N4O4/c1-5-6-10-24-13-15-26(16-14-24)29(36)35-18-17-34(19-21(35)2)30(37)28-27(22(3)32-23(4)33-28)31(38)39-20-25-11-8-7-9-12-25/h7-9,11-16,21H,5-6,10,17-20H2,1-4H3
InChIKeyQRYKSFTYOYVYDR-UHFFFAOYSA-N
XLogP4.78
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 4686544
ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743360
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate
CID 4221331
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109
prop-2-enyl 4-[4-(2-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 4566874

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (CID 3646911) is benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is CCCCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCc3ccccc3)CC2C)cc1.
What is the InChIKey of benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is QRYKSFTYOYVYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-5-6-10-24-13-15-26(16-14-24)29(36)35-18-17-34(19-21(35)2)30(37)28-27(22(3)32-23(4)33-28)31(38)39-20-25-11-8-7-9-12-25/h7-9,11-16,21H,5-6,10,17-20H2,1-4H3.
What are the key properties of benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 3646911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).