tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate

C24H22ClN5O2S — CID 21050819

IUPACtert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1
InChIInChI=1S/C24H22ClN5O2S/c1-24(2,3)32-23(31)30-22-29-19(15-8-5-4-6-9-15)20(33-22)18-12-13-26-21(28-18)27-17-11-7-10-16(25)14-17/h4-14H,1-3H3,(H,26,27,28)(H,29,30,31)
InChIKeyFFPGFZYGRGZLDJ-UHFFFAOYSA-N
MW479.99 g/mol
LogP7.01
Rot. Bonds5

About tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate (PubChem CID 21050819) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate
PubChem CID21050819
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC Nametert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1
InChIInChI=1S/C24H22ClN5O2S/c1-24(2,3)32-23(31)30-22-29-19(15-8-5-4-6-9-15)20(33-22)18-12-13-26-21(28-18)27-17-11-7-10-16(25)14-17/h4-14H,1-3H3,(H,26,27,28)(H,29,30,31)
InChIKeyFFPGFZYGRGZLDJ-UHFFFAOYSA-N
XLogP7.01
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 59837981
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CID 176883769
tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
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1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
methyl N-(4,5-diphenyl-1,3-thiazol-2-yl)carbamate
CID 1244319
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CID 87365300
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium
CID 143818269
4-(2-chloro-3-methyl-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990163
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethyl acetate
CID 67365198
5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate (CID 21050819) is tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1.
What is the InChIKey of tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is FFPGFZYGRGZLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-24(2,3)32-23(31)30-22-29-19(15-8-5-4-6-9-15)20(33-22)18-12-13-26-21(28-18)27-17-11-7-10-16(25)14-17/h4-14H,1-3H3,(H,26,27,28)(H,29,30,31).
What are the key properties of tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 479.99 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 21050819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).