tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate

C20H30N6O2S — CID 155589801

IUPACtert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate
SMILESCCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C20H30N6O2S/c1-5-15-24-16(21-9-10-22-19(27)28-20(2,3)4)11-17(25-15)26-18-23-12-14(29-18)13-7-6-8-13/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26)
InChIKeyXTTVPRVEOCAFSE-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 155589801) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate
PubChem CID155589801
Molecular FormulaC20H30N6O2S
Molecular Weight418.57 g/mol
Exact Mass418.22
IUPAC Nametert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate
SMILESCCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C20H30N6O2S/c1-5-15-24-16(21-9-10-22-19(27)28-20(2,3)4)11-17(25-15)26-18-23-12-14(29-18)13-7-6-8-13/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26)
InChIKeyXTTVPRVEOCAFSE-UHFFFAOYSA-N
XLogP4.44
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate (CID 155589801) is tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate is CCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.
What is the InChIKey of tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
The InChIKey is XTTVPRVEOCAFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-5-15-24-16(21-9-10-22-19(27)28-20(2,3)4)11-17(25-15)26-18-23-12-14(29-18)13-7-6-8-13/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26).
What are the key properties of tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 418.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 155589801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).