ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate

C21H27N5O3 — CID 109369256

IUPACethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)NC(C)c3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-12-10-25(11-13-26)19-14-18(23-16(3)24-19)20(27)22-15(2)17-8-6-5-7-9-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,22,27)
InChIKeyRVQHBDHQVLNFQS-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.55
Rot. Bonds5

About ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 109369256) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID109369256
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)NC(C)c3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-12-10-25(11-13-26)19-14-18(23-16(3)24-19)20(27)22-15(2)17-8-6-5-7-9-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,22,27)
InChIKeyRVQHBDHQVLNFQS-UHFFFAOYSA-N
XLogP2.55
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-formylpiperazin-1-yl)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109367441
ethyl 4-[4-(1-phenylethylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 109170069
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109369244
6-(4-benzylpiperazin-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360619
6-(4-ethylpiperazin-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360588
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
1-[4-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871168
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
CID 143811326
N-butan-2-yl-6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine-4-carboxamide
CID 109362561
6-(cycloheptylamino)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109369260
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 109369256) is ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C(=O)NC(C)c3ccccc3)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RVQHBDHQVLNFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-29-21(28)26-12-10-25(11-13-26)19-14-18(23-16(3)24-19)20(27)22-15(2)17-8-6-5-7-9-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,22,27).
What are the key properties of ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109369256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).