ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate

C33H32N4O4 — CID 42743382

IUPACethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C33H32N4O4/c1-4-41-33(40)28-29(26-13-9-6-10-14-26)34-23(3)35-30(28)32(39)36-19-20-37(22(2)21-36)31(38)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-18,22H,4,19-21H2,1-3H3
InChIKeyBPQJJLDFTKDAPI-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.28
Rot. Bonds6

About ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate

ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate (PubChem CID 42743382) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
PubChem CID42743382
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Nameethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C33H32N4O4/c1-4-41-33(40)28-29(26-13-9-6-10-14-26)34-23(3)35-30(28)32(39)36-19-20-37(22(2)21-36)31(38)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-18,22H,4,19-21H2,1-3H3
InChIKeyBPQJJLDFTKDAPI-UHFFFAOYSA-N
XLogP5.28
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743415
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3988020
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 4686544
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743360
benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3646911
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109
ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 5027402
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate (CID 42743382) is ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C(C)C2)nc(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate?
The InChIKey is BPQJJLDFTKDAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-4-41-33(40)28-29(26-13-9-6-10-14-26)34-23(3)35-30(28)32(39)36-19-20-37(22(2)21-36)31(38)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-18,22H,4,19-21H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate?
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 42743382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).