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

C25H32ClN5O4 — CID 3451049

IUPACethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C25H32ClN5O4/c1-6-8-20-21(24(33)35-7-2)22(28-17(5)27-20)23(32)30-11-12-31(16(4)14-30)25(34)29-18-10-9-15(3)19(26)13-18/h9-10,13,16H,6-8,11-12,14H2,1-5H3,(H,29,34)
InChIKeyIFXGEMAJAXAEMZ-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.25
Rot. Bonds6

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

ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (PubChem CID 3451049) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
PubChem CID3451049
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Nameethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C25H32ClN5O4/c1-6-8-20-21(24(33)35-7-2)22(28-17(5)27-20)23(32)30-11-12-31(16(4)14-30)25(34)29-18-10-9-15(3)19(26)13-18/h9-10,13,16H,6-8,11-12,14H2,1-5H3,(H,29,34)
InChIKeyIFXGEMAJAXAEMZ-UHFFFAOYSA-N
XLogP4.25
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
ethyl 4-[4-(2,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 4572009
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-[4-(2-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3550545
ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 42743483
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420
propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3536312
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3988020
ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 4598757
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (CID 3451049) is ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate is CCCc1nc(C)nc(C(=O)N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)C(C)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The InChIKey is IFXGEMAJAXAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-6-8-20-21(24(33)35-7-2)22(28-17(5)27-20)23(32)30-11-12-31(16(4)14-30)25(34)29-18-10-9-15(3)19(26)13-18/h9-10,13,16H,6-8,11-12,14H2,1-5H3,(H,29,34).
What are the key properties of ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate has a molecular weight of 502.02 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 3451049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).