ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate

C27H28BrN5O4 — CID 3988020

IUPACethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)Nc3ccccc3Br)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C27H28BrN5O4/c1-4-37-26(35)22-23(19-10-6-5-7-11-19)29-18(3)30-24(22)25(34)32-14-15-33(17(2)16-32)27(36)31-21-13-9-8-12-20(21)28/h5-13,17H,4,14-16H2,1-3H3,(H,31,36)
InChIKeyPGPLSFXEEBJCRO-UHFFFAOYSA-N
MW566.46 g/mol
LogP4.77
Rot. Bonds5

About ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 3988020) has the molecular formula C27H28BrN5O4 and a molecular weight of 566.46 g/mol. Its IUPAC name is ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID3988020
Molecular FormulaC27H28BrN5O4
Molecular Weight566.46 g/mol
Exact Mass565.13
IUPAC Nameethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)Nc3ccccc3Br)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C27H28BrN5O4/c1-4-37-26(35)22-23(19-10-6-5-7-11-19)29-18(3)30-24(22)25(34)32-14-15-33(17(2)16-32)27(36)31-21-13-9-8-12-20(21)28/h5-13,17H,4,14-16H2,1-3H3,(H,31,36)
InChIKeyPGPLSFXEEBJCRO-UHFFFAOYSA-N
XLogP4.77
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
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-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743415
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
methyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42743544
ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 5027402
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
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 ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (CID 3988020) is ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCN(C(=O)Nc3ccccc3Br)C(C)C2)nc(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is PGPLSFXEEBJCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O4/c1-4-37-26(35)22-23(19-10-6-5-7-11-19)29-18(3)30-24(22)25(34)32-14-15-33(17(2)16-32)27(36)31-21-13-9-8-12-20(21)28/h5-13,17H,4,14-16H2,1-3H3,(H,31,36).
What are the key properties of ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 566.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 3988020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).