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

C40H61ClN12O4S2 — CID 167646389

IUPACtert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)NCCN.CCc1nc(Cl)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C20H30N6O2S.C13H15ClN4S.C7H16N2O2/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;1-2-11-16-10(14)6-12(17-11)18-13-15-7-9(19-13)8-4-3-5-8;1-7(2,3)11-6(10)9-5-4-8/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26);6-8H,2-5H2,1H3,(H,15,16,17,18);4-5,8H2,1-3H3,(H,9,10)
InChIKeyPXUQKZCGKAJOEO-UHFFFAOYSA-N
MW873.59 g/mol
LogP9.07
Rot. Bonds14

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

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine (PubChem CID 167646389) has the molecular formula C40H61ClN12O4S2 and a molecular weight of 873.59 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine
PubChem CID167646389
Molecular FormulaC40H61ClN12O4S2
Molecular Weight873.59 g/mol
Exact Mass872.41
IUPAC Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)NCCN.CCc1nc(Cl)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C20H30N6O2S.C13H15ClN4S.C7H16N2O2/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;1-2-11-16-10(14)6-12(17-11)18-13-15-7-9(19-13)8-4-3-5-8;1-7(2,3)11-6(10)9-5-4-8/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26);6-8H,2-5H2,1H3,(H,15,16,17,18);4-5,8H2,1-3H3,(H,9,10)
InChIKeyPXUQKZCGKAJOEO-UHFFFAOYSA-N
XLogP9.07
TPSA216.11 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500873.59
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine?
The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine (CID 167646389) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine?
The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine is CC(C)(C)OC(=O)NCCN.CCc1nc(Cl)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine?
The InChIKey is PXUQKZCGKAJOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S.C13H15ClN4S.C7H16N2O2/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;1-2-11-16-10(14)6-12(17-11)18-13-15-7-9(19-13)8-4-3-5-8;1-7(2,3)11-6(10)9-5-4-8/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26);6-8H,2-5H2,1H3,(H,15,16,17,18);4-5,8H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine?
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine has a molecular weight of 873.59 g/mol, XLogP of 9.07, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine is sourced from PubChem (CID 167646389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).