prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate

C21H24N4O3 — CID 42742233

IUPACprop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCNC(C)C1
InChIInChI=1S/C21H24N4O3/c1-4-12-28-21(27)17-15(3)23-19(16-8-6-5-7-9-16)24-18(17)20(26)25-11-10-22-14(2)13-25/h4-9,14,22H,1,10-13H2,2-3H3
InChIKeyPDAAGKLLAAEGGL-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.23
Rot. Bonds5

About prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate

prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate (PubChem CID 42742233) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
PubChem CID42742233
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameprop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCNC(C)C1
InChIInChI=1S/C21H24N4O3/c1-4-12-28-21(27)17-15(3)23-19(16-8-6-5-7-9-16)24-18(17)20(26)25-11-10-22-14(2)13-25/h4-9,14,22H,1,10-13H2,2-3H3
InChIKeyPDAAGKLLAAEGGL-UHFFFAOYSA-N
XLogP2.23
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42743347
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
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42742025
2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3646910
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 5033555
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate (CID 42742233) is prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate is C=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCNC(C)C1.
What is the InChIKey of prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is PDAAGKLLAAEGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-12-28-21(27)17-15(3)23-19(16-8-6-5-7-9-16)24-18(17)20(26)25-11-10-22-14(2)13-25/h4-9,14,22H,1,10-13H2,2-3H3.
What are the key properties of prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate?
prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 42742233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).