tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one

C43H52Cl4N12O4 — CID 159648900

IUPACtert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1.Cc1cc(NC2CCCNC2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1
InChIInChI=1S/C24H30Cl2N6O3.C19H22Cl2N6O/c1-15-12-20(28-16-6-5-9-30(14-16)23(34)35-24(2,3)4)29-21(27-15)32-11-10-31(22(32)33)17-7-8-18(25)19(26)13-17;1-12-9-17(24-13-3-2-6-22-11-13)25-18(23-12)27-8-7-26(19(27)28)14-4-5-15(20)16(21)10-14/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,27,28,29);4-5,9-10,13,22H,2-3,6-8,11H2,1H3,(H,23,24,25)
InChIKeyMRHVDIPPZUHSGL-UHFFFAOYSA-N
MW942.78 g/mol
LogP9.05
Rot. Bonds8

About tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one

tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one (PubChem CID 159648900) has the molecular formula C43H52Cl4N12O4 and a molecular weight of 942.78 g/mol. Its IUPAC name is tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one.

Molecular Properties

Compound Nametert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one
PubChem CID159648900
Molecular FormulaC43H52Cl4N12O4
Molecular Weight942.78 g/mol
Exact Mass940.30
IUPAC Nametert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1.Cc1cc(NC2CCCNC2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1
InChIInChI=1S/C24H30Cl2N6O3.C19H22Cl2N6O/c1-15-12-20(28-16-6-5-9-30(14-16)23(34)35-24(2,3)4)29-21(27-15)32-11-10-31(22(32)33)17-7-8-18(25)19(26)13-17;1-12-9-17(24-13-3-2-6-22-11-13)25-18(23-12)27-8-7-26(19(27)28)14-4-5-15(20)16(21)10-14/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,27,28,29);4-5,9-10,13,22H,2-3,6-8,11H2,1H3,(H,23,24,25)
InChIKeyMRHVDIPPZUHSGL-UHFFFAOYSA-N
XLogP9.05
TPSA164.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.78
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one?
The IUPAC name of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one (CID 159648900) is tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one.
What is the SMILES notation for tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one?
The canonical SMILES for tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one is Cc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1.Cc1cc(NC2CCCNC2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1.
What is the InChIKey of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one?
The InChIKey is MRHVDIPPZUHSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O3.C19H22Cl2N6O/c1-15-12-20(28-16-6-5-9-30(14-16)23(34)35-24(2,3)4)29-21(27-15)32-11-10-31(22(32)33)17-7-8-18(25)19(26)13-17;1-12-9-17(24-13-3-2-6-22-11-13)25-18(23-12)27-8-7-26(19(27)28)14-4-5-15(20)16(21)10-14/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,27,28,29);4-5,9-10,13,22H,2-3,6-8,11H2,1H3,(H,23,24,25).
What are the key properties of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one?
tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one has a molecular weight of 942.78 g/mol, XLogP of 9.05, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one is sourced from PubChem (CID 159648900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).