prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate

C29H30N4O4 — CID 3967450

IUPACprop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(C(=O)Cc2ccccc2)C(C)C1
InChIInChI=1S/C29H30N4O4/c1-4-17-37-29(36)25-21(3)30-27(23-13-9-6-10-14-23)31-26(25)28(35)32-15-16-33(20(2)19-32)24(34)18-22-11-7-5-8-12-22/h4-14,20H,1,15-19H2,2-3H3
InChIKeySYGLMIKXZAHLIU-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.71
Rot. Bonds7

About prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate

prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate (PubChem CID 3967450) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
PubChem CID3967450
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Nameprop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(C(=O)Cc2ccccc2)C(C)C1
InChIInChI=1S/C29H30N4O4/c1-4-17-37-29(36)25-21(3)30-27(23-13-9-6-10-14-23)31-26(25)28(35)32-15-16-33(20(2)19-32)24(34)18-22-11-7-5-8-12-22/h4-14,20H,1,15-19H2,2-3H3
InChIKeySYGLMIKXZAHLIU-UHFFFAOYSA-N
XLogP3.71
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 42742233
ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4676226
prop-2-enyl 4-[4-(2-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 4566874
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210
prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42743347
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 5033555
benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 4686544

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate (CID 3967450) is prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate is C=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(C(=O)Cc2ccccc2)C(C)C1.
What is the InChIKey of prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is SYGLMIKXZAHLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-4-17-37-29(36)25-21(3)30-27(23-13-9-6-10-14-23)31-26(25)28(35)32-15-16-33(20(2)19-32)24(34)18-22-11-7-5-8-12-22/h4-14,20H,1,15-19H2,2-3H3.
What are the key properties of prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate?
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 3967450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).