tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate

C19H26N6O4 — CID 134535303

IUPACtert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
SMILESCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccnc(-n2ccnc2)n1
InChIInChI=1S/C19H26N6O4/c1-19(2,3)29-18(27)23-9-10-25(14(12-23)11-16(26)28-4)15-5-6-21-17(22-15)24-8-7-20-13-24/h5-8,13-14H,9-12H2,1-4H3
InChIKeyMFMQATRBOXSNMC-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.65
Rot. Bonds4

About tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate

tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (PubChem CID 134535303) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
PubChem CID134535303
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Nametert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
SMILESCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccnc(-n2ccnc2)n1
InChIInChI=1S/C19H26N6O4/c1-19(2,3)29-18(27)23-9-10-25(14(12-23)11-16(26)28-4)15-5-6-21-17(22-15)24-8-7-20-13-24/h5-8,13-14H,9-12H2,1-4H3
InChIKeyMFMQATRBOXSNMC-UHFFFAOYSA-N
XLogP1.65
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
2-[4-[hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid
CID 153438178
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22487673
4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide
CID 69347749
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044
benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560513
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
CID 69348440
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 59119832
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (CID 134535303) is tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1c1ccnc(-n2ccnc2)n1.
What is the InChIKey of tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is MFMQATRBOXSNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-19(2,3)29-18(27)23-9-10-25(14(12-23)11-16(26)28-4)15-5-6-21-17(22-15)24-8-7-20-13-24/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 134535303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).