[(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid

C20H19ClN6O3S — CID 90459843

IUPAC[(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid
SMILESC[C@H](Nc1nccc(N2C[C@H](NC(=O)O)CC2=O)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H19ClN6O3S/c1-11(15-9-23-18(31-15)12-2-4-13(21)5-3-12)24-19-22-7-6-16(26-19)27-10-14(8-17(27)28)25-20(29)30/h2-7,9,11,14,25H,8,10H2,1H3,(H,29,30)(H,22,24,26)/t11-,14+/m0/s1
InChIKeyUBHVNDMJYWHCTK-SMDDNHRTSA-N
MW458.93 g/mol
LogP3.80
Rot. Bonds6

About [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid

[(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 90459843) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid
PubChem CID90459843
Molecular FormulaC20H19ClN6O3S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC Name[(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid
SMILESC[C@H](Nc1nccc(N2C[C@H](NC(=O)O)CC2=O)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H19ClN6O3S/c1-11(15-9-23-18(31-15)12-2-4-13(21)5-3-12)24-19-22-7-6-16(26-19)27-10-14(8-17(27)28)25-20(29)30/h2-7,9,11,14,25H,8,10H2,1H3,(H,29,30)(H,22,24,26)/t11-,14+/m0/s1
InChIKeyUBHVNDMJYWHCTK-SMDDNHRTSA-N
XLogP3.80
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate
CID 144714274
(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347633
3-[2-[[(1R)-1-(2-phenyl-1,3-thiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130274580
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90454446
4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 122653128
[1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate
CID 90458494
(5R)-1-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-methylpyrrolidin-2-one
CID 90459583
1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
CID 177371369
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylbenzamide
CID 16822304
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479204
(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
CID 90459114
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide
CID 125159195

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid (CID 90459843) is [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid is C[C@H](Nc1nccc(N2C[C@H](NC(=O)O)CC2=O)n1)c1cnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is UBHVNDMJYWHCTK-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/c1-11(15-9-23-18(31-15)12-2-4-13(21)5-3-12)24-19-22-7-6-16(26-19)27-10-14(8-17(27)28)25-20(29)30/h2-7,9,11,14,25H,8,10H2,1H3,(H,29,30)(H,22,24,26)/t11-,14+/m0/s1.
What are the key properties of [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid?
[(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 458.93 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 90459843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).