ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate

C20H25N5O3 — CID 109368258

IUPACethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-11-9-24(10-12-25)19(26)17-13-18(23-15(2)22-17)21-14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,22,23)
InChIKeyHDOQCKBIFNVFOL-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.31
Rot. Bonds5

About ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109368258) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109368258
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-11-9-24(10-12-25)19(26)17-13-18(23-15(2)22-17)21-14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,22,23)
InChIKeyHDOQCKBIFNVFOL-UHFFFAOYSA-N
XLogP2.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368526
ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 109373077
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364262
ethyl 4-[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109365034
ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109373094
azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109370993
(4-ethylpiperazin-1-yl)-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109367302
(4-benzylpiperazin-1-yl)-[6-(furan-2-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109367950
6-(benzylamino)-2-methylpyrimidine-4-carbothioamide
CID 130655265
(4-ethylpiperazin-1-yl)-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109367307
ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109346806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109368258) is ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is HDOQCKBIFNVFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-28-20(27)25-11-9-24(10-12-25)19(26)17-13-18(23-15(2)22-17)21-14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109368258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).