tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride

C36H42ClN7O4 — CID 157249731

IUPACtert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.Cl.O=C(c1ccccc1)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C20H24N4O3.C16H17N3O.ClH/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;20-15(13-7-3-1-4-8-13)14-11-17-16(18-12-14)19-9-5-2-6-10-19;/h4-8,13-14H,9-12H2,1-3H3;1,3-4,7-8,11-12H,2,5-6,9-10H2;1H
InChIKeyPPULIPDFBPVDBI-UHFFFAOYSA-N
MW672.23 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride

tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride (PubChem CID 157249731) has the molecular formula C36H42ClN7O4 and a molecular weight of 672.23 g/mol. Its IUPAC name is tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
PubChem CID157249731
Molecular FormulaC36H42ClN7O4
Molecular Weight672.23 g/mol
Exact Mass671.30
IUPAC Nametert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.Cl.O=C(c1ccccc1)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C20H24N4O3.C16H17N3O.ClH/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;20-15(13-7-3-1-4-8-13)14-11-17-16(18-12-14)19-9-5-2-6-10-19;/h4-8,13-14H,9-12H2,1-3H3;1,3-4,7-8,11-12H,2,5-6,9-10H2;1H
InChIKeyPPULIPDFBPVDBI-UHFFFAOYSA-N
XLogP5.88
TPSA121.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.23
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(5-(4-fluorobenzoyl)pyrimidin-2-yl)piperazine-1-carboxylate
CID 118023371
tert-butyl 4-[5-(2,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137514349
tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137515143
tert-butyl 4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137515321
2-(4-Benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
CID 139824528
4-[5-(4-Fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 155190304
Butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 163282231
(4-Fluorophenyl)-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 168264419
2-Tert-butyl-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 169771528
2,4-Bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one
CID 174529289
tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate
CID 175662740
Ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 126478608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?
The IUPAC name of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride (CID 157249731) is tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride.
What is the SMILES notation for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?
The canonical SMILES for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.Cl.O=C(c1ccccc1)c1cnc(N2CCCCC2)nc1.
What is the InChIKey of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?
The InChIKey is PPULIPDFBPVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C16H17N3O.ClH/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;20-15(13-7-3-1-4-8-13)14-11-17-16(18-12-14)19-9-5-2-6-10-19;/h4-8,13-14H,9-12H2,1-3H3;1,3-4,7-8,11-12H,2,5-6,9-10H2;1H.
What are the key properties of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?
tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride has a molecular weight of 672.23 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride is sourced from PubChem (CID 157249731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).