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

C24H30BrN5O4 — CID 5039588

IUPACethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)Nc3ccccc3Br)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C24H30BrN5O4/c1-5-9-19-20(23(32)34-6-2)21(27-16(4)26-19)22(31)29-12-13-30(15(3)14-29)24(33)28-18-11-8-7-10-17(18)25/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,28,33)
InChIKeyIMSRWBBYUPXAEX-UHFFFAOYSA-N
MW532.44 g/mol
LogP4.06
Rot. Bonds6

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

ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (PubChem CID 5039588) has the molecular formula C24H30BrN5O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
PubChem CID5039588
Molecular FormulaC24H30BrN5O4
Molecular Weight532.44 g/mol
Exact Mass531.15
IUPAC Nameethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)Nc3ccccc3Br)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C24H30BrN5O4/c1-5-9-19-20(23(32)34-6-2)21(27-16(4)26-19)22(31)29-12-13-30(15(3)14-29)24(33)28-18-11-8-7-10-17(18)25/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,28,33)
InChIKeyIMSRWBBYUPXAEX-UHFFFAOYSA-N
XLogP4.06
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3988020
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-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 4-[4-(2-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3550545
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109
ethyl 4-[4-(2,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 4572009
ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 42743483
methyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42743544
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-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (CID 5039588) is ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate is CCCc1nc(C)nc(C(=O)N2CCN(C(=O)Nc3ccccc3Br)C(C)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The InChIKey is IMSRWBBYUPXAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O4/c1-5-9-19-20(23(32)34-6-2)21(27-16(4)26-19)22(31)29-12-13-30(15(3)14-29)24(33)28-18-11-8-7-10-17(18)25/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,28,33).
What are the key properties of ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate has a molecular weight of 532.44 g/mol, XLogP of 4.06, 6 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-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 5039588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).