ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

C21H27N5O3 — CID 109368526

IUPACethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3C)nc(C)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-11-9-25(10-12-26)20(27)18-13-19(24-16(3)23-18)22-14-17-8-6-5-7-15(17)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,23,24)
InChIKeyPTLUGCFNNBKRIW-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.62
Rot. Bonds5

About ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109368526) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109368526
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3C)nc(C)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-11-9-25(10-12-26)20(27)18-13-19(24-16(3)23-18)22-14-17-8-6-5-7-15(17)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,23,24)
InChIKeyPTLUGCFNNBKRIW-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylpiperazin-1-yl)-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109367302
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109346806
ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 109373077
(4-ethylpiperazin-1-yl)-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109367307
ethyl 4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109255699
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
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
2-methyl-6-[(2-methylphenyl)methylamino]-N,N-dipropylpyrimidine-4-carboxamide
CID 109368537
N-(3-methoxypropyl)-2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109365172
[6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341636

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109368526) is ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(NCc3ccccc3C)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is PTLUGCFNNBKRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-29-21(28)26-11-9-25(10-12-26)20(27)18-13-19(24-16(3)23-18)22-14-17-8-6-5-7-15(17)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.62, 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-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109368526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).