tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C16H20ClN5O2S — CID 171659647

IUPACtert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3nc(N)ncc3Cl)s2)C1
InChIInChI=1S/C16H20ClN5O2S/c1-16(2,3)24-15(23)22-5-4-9(8-22)13-19-7-11(25-13)12-10(17)6-20-14(18)21-12/h6-7,9H,4-5,8H2,1-3H3,(H2,18,20,21)
InChIKeyUIDBXNSSTXKIGB-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 171659647) has the molecular formula C16H20ClN5O2S and a molecular weight of 381.89 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID171659647
Molecular FormulaC16H20ClN5O2S
Molecular Weight381.89 g/mol
Exact Mass381.10
IUPAC Nametert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3nc(N)ncc3Cl)s2)C1
InChIInChI=1S/C16H20ClN5O2S/c1-16(2,3)24-15(23)22-5-4-9(8-22)13-19-7-11(25-13)12-10(17)6-20-14(18)21-12/h6-7,9H,4-5,8H2,1-3H3,(H2,18,20,21)
InChIKeyUIDBXNSSTXKIGB-UHFFFAOYSA-N
XLogP3.56
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[5-(2-chloro-5-fluoropyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-N-methylcarbamate
CID 167193107
Tert-butyl 3-[5-(2-chloro-5-fluoropyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]azetidine-1-carboxylate
CID 167193657
Tert-butyl 3-[5-(2-chloro-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidine-1-carboxylate
CID 167193658
Tert-butyl 4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 169183688
Tert-butyl 4-[5-(5-fluoro-2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 171660582
Tert-butyl 4-[5-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 171661036
tert-butyl (3S,5S)-3-[[4-(4-chloro-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176288894
tert-butyl (5S)-5-[[4-(4-chloro-2-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate
CID 176288899
tert-butyl N-[5-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate
CID 58688670
tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 118034484
tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123379908
tert-butyl N-[(1R)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 139524105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 171659647) is tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3nc(N)ncc3Cl)s2)C1.
What is the InChIKey of tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UIDBXNSSTXKIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2S/c1-16(2,3)24-15(23)22-5-4-9(8-22)13-19-7-11(25-13)12-10(17)6-20-14(18)21-12/h6-7,9H,4-5,8H2,1-3H3,(H2,18,20,21).
What are the key properties of tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 381.89 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-amino-5-chloropyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171659647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).