tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate

C21H25Cl2N5O4S — CID 166465347

IUPACtert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate
SMILESCn1c(N2CCN(C(=O)OC(C)(C)C)[C@@H](C=O)C2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H25Cl2N5O4S/c1-21(2,3)32-20(31)28-9-8-27(10-12(28)11-29)19-25-17(24)16(18(30)26(19)4)33-14-7-5-6-13(22)15(14)23/h5-7,11-12H,8-10,24H2,1-4H3/t12-/m1/s1
InChIKeyZXHNVLVCDWWGCV-GFCCVEGCSA-N
MW514.44 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate

tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate (PubChem CID 166465347) has the molecular formula C21H25Cl2N5O4S and a molecular weight of 514.44 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate
PubChem CID166465347
Molecular FormulaC21H25Cl2N5O4S
Molecular Weight514.44 g/mol
Exact Mass513.10
IUPAC Nametert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate
SMILESCn1c(N2CCN(C(=O)OC(C)(C)C)[C@@H](C=O)C2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H25Cl2N5O4S/c1-21(2,3)32-20(31)28-9-8-27(10-12(28)11-29)19-25-17(24)16(18(30)26(19)4)33-14-7-5-6-13(22)15(14)23/h5-7,11-12H,8-10,24H2,1-4H3/t12-/m1/s1
InChIKeyZXHNVLVCDWWGCV-GFCCVEGCSA-N
XLogP3.45
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate
CID 166465374
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 145210053
tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 156836353
6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one
CID 174364123
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 153435014
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 97177022
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one
CID 159124868
tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
CID 158065470
tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248989
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CID 104933388

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate (CID 166465347) is tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate is Cn1c(N2CCN(C(=O)OC(C)(C)C)[C@@H](C=O)C2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate?
The InChIKey is ZXHNVLVCDWWGCV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4S/c1-21(2,3)32-20(31)28-9-8-27(10-12(28)11-29)19-25-17(24)16(18(30)26(19)4)33-14-7-5-6-13(22)15(14)23/h5-7,11-12H,8-10,24H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate has a molecular weight of 514.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate is sourced from PubChem (CID 166465347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).