propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

C23H28ClN5O4 — CID 3536312

IUPACpropan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)C)c(C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)n1
InChIInChI=1S/C23H28ClN5O4/c1-13(2)33-22(31)19-15(4)25-16(5)26-20(19)21(30)28-9-10-29(14(3)12-28)23(32)27-18-8-6-7-17(24)11-18/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,27,32)
InChIKeyDIBDKBHRSUARMX-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.69
Rot. Bonds4

About propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (PubChem CID 3536312) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
PubChem CID3536312
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Namepropan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)C)c(C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)n1
InChIInChI=1S/C23H28ClN5O4/c1-13(2)33-22(31)19-15(4)25-16(5)26-20(19)21(30)28-9-10-29(14(3)12-28)23(32)27-18-8-6-7-17(24)11-18/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,27,32)
InChIKeyDIBDKBHRSUARMX-UHFFFAOYSA-N
XLogP3.69
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[4-[(3-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3367924
propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3956482
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353
prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 5033555

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (CID 3536312) is propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is Cc1nc(C)c(C(=O)OC(C)C)c(C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)n1.
What is the InChIKey of propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is DIBDKBHRSUARMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-13(2)33-22(31)19-15(4)25-16(5)26-20(19)21(30)28-9-10-29(14(3)12-28)23(32)27-18-8-6-7-17(24)11-18/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,27,32).
What are the key properties of propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 473.96 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 3536312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).