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

C29H33N5O4 — CID 42743420

IUPACethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)Nc3cccc(CC)c3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C29H33N5O4/c1-5-21-11-10-14-23(17-21)32-29(37)34-16-15-33(18-19(34)3)27(35)26-24(28(36)38-6-2)25(30-20(4)31-26)22-12-8-7-9-13-22/h7-14,17,19H,5-6,15-16,18H2,1-4H3,(H,32,37)
InChIKeySVHKWMVWODZSSD-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.57
Rot. Bonds6

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

ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 42743420) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID42743420
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Nameethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(C(=O)Nc3cccc(CC)c3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C29H33N5O4/c1-5-21-11-10-14-23(17-21)32-29(37)34-16-15-33(18-19(34)3)27(35)26-24(28(36)38-6-2)25(30-20(4)31-26)22-12-8-7-9-13-22/h7-14,17,19H,5-6,15-16,18H2,1-4H3,(H,32,37)
InChIKeySVHKWMVWODZSSD-UHFFFAOYSA-N
XLogP4.57
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3988020
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-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 5027402
propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3536312
propan-2-yl 4-[4-[(3-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3367924
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (CID 42743420) is ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCN(C(=O)Nc3cccc(CC)c3)C(C)C2)nc(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is SVHKWMVWODZSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-5-21-11-10-14-23(17-21)32-29(37)34-16-15-33(18-19(34)3)27(35)26-24(28(36)38-6-2)25(30-20(4)31-26)22-12-8-7-9-13-22/h7-14,17,19H,5-6,15-16,18H2,1-4H3,(H,32,37).
What are the key properties of ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 4.57, 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-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 42743420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).