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

C31H38N4O4 — CID 4676226

IUPACethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C(C)C1
InChIInChI=1S/C31H38N4O4/c1-4-39-29(37)25-20(3)32-27(24-8-6-5-7-9-24)33-26(25)28(36)34-10-11-35(19(2)18-34)30(38)31-15-21-12-22(16-31)14-23(13-21)17-31/h5-9,19,21-23H,4,10-18H2,1-3H3
InChIKeyLPHMJAKVMIWLDS-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.52
Rot. Bonds5

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

ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 4676226) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
PubChem CID4676226
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nameethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C(C)C1
InChIInChI=1S/C31H38N4O4/c1-4-39-29(37)25-20(3)32-27(24-8-6-5-7-9-24)33-26(25)28(36)34-10-11-35(19(2)18-34)30(38)31-15-21-12-22(16-31)14-23(13-21)17-31/h5-9,19,21-23H,4,10-18H2,1-3H3
InChIKeyLPHMJAKVMIWLDS-UHFFFAOYSA-N
XLogP4.52
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42742025
prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 42742233
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3646910
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (CID 4676226) is ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C(C)C1.
What is the InChIKey of ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is LPHMJAKVMIWLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-4-39-29(37)25-20(3)32-27(24-8-6-5-7-9-24)33-26(25)28(36)34-10-11-35(19(2)18-34)30(38)31-15-21-12-22(16-31)14-23(13-21)17-31/h5-9,19,21-23H,4,10-18H2,1-3H3.
What are the key properties of ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 4676226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).