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

C21H29N5O2 — CID 112923302

IUPACethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(Nc3ccc(C(C)C)cc3)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-5-28-21(27)26-12-10-25(11-13-26)19-14-16(4)22-20(24-19)23-18-8-6-17(7-9-18)15(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,24)
InChIKeyHCOBLWLVUPUGMK-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.93
Rot. Bonds5

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

ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112923302) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112923302
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nameethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(Nc3ccc(C(C)C)cc3)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-5-28-21(27)26-12-10-25(11-13-26)19-14-16(4)22-20(24-19)23-18-8-6-17(7-9-18)15(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,24)
InChIKeyHCOBLWLVUPUGMK-UHFFFAOYSA-N
XLogP3.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
ethyl 4-[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923300
ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261894
ethyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877548
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914934
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
ethyl 4-[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286341
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112956888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112923302) is ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C)nc(Nc3ccc(C(C)C)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is HCOBLWLVUPUGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-28-21(27)26-12-10-25(11-13-26)19-14-16(4)22-20(24-19)23-18-8-6-17(7-9-18)15(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112923302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).