benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate

C23H26N6O3S — CID 70134293

IUPACbenzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCN1C(=O)C(N2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C23H26N6O3S/c1-23(18-9-8-17(14-24)33-18)19(20(30)27(2)21(25)26-23)28-10-12-29(13-11-28)22(31)32-15-16-6-4-3-5-7-16/h3-9,19H,10-13,15H2,1-2H3,(H2,25,26)/t19?,23-/m1/s1
InChIKeyVUKUYVNABJAYRK-LEQGEALCSA-N
MW466.57 g/mol
LogP1.94
Rot. Bonds4

About benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate

benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 70134293) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID70134293
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Namebenzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCN1C(=O)C(N2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C23H26N6O3S/c1-23(18-9-8-17(14-24)33-18)19(20(30)27(2)21(25)26-23)28-10-12-29(13-11-28)22(31)32-15-16-6-4-3-5-7-16/h3-9,19H,10-13,15H2,1-2H3,(H2,25,26)/t19?,23-/m1/s1
InChIKeyVUKUYVNABJAYRK-LEQGEALCSA-N
XLogP1.94
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (4aR,7aR)-2-amino-7a-[5-(3-amino-5-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 70317443
benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
CID 70128997
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate
CID 89247741
benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate
CID 145460584
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
CID 159392394
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate (CID 70134293) is benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate is CN1C(=O)C(N2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(C#N)s2)N=C1N.
What is the InChIKey of benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is VUKUYVNABJAYRK-LEQGEALCSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-23(18-9-8-17(14-24)33-18)19(20(30)27(2)21(25)26-23)28-10-12-29(13-11-28)22(31)32-15-16-6-4-3-5-7-16/h3-9,19H,10-13,15H2,1-2H3,(H2,25,26)/t19?,23-/m1/s1.
What are the key properties of benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate?
benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70134293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).