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

C36H54ClN11O2S2 — CID 167637316

IUPACtert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine
SMILESCC(C)(C)OC(=O)NCCN.CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Cl)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C16H23N5S.C13H15ClN4S.C7H16N2O2/c1-3-8-17-14-9-15(20-13(4-2)19-14)21-16-18-10-12(22-16)11-6-5-7-11;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/h9-11H,3-8H2,1-2H3,(H2,17,18,19,20,21);6-8H,2-5H2,1H3,(H,15,16,17,18);4-5,8H2,1-3H3,(H,9,10)
InChIKeyOQWINZYECXPCRX-UHFFFAOYSA-N
MW772.49 g/mol
LogP8.96
Rot. Bonds13

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

tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 167637316) has the molecular formula C36H54ClN11O2S2 and a molecular weight of 772.49 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID167637316
Molecular FormulaC36H54ClN11O2S2
Molecular Weight772.49 g/mol
Exact Mass771.36
IUPAC Nametert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine
SMILESCC(C)(C)OC(=O)NCCN.CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Cl)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C16H23N5S.C13H15ClN4S.C7H16N2O2/c1-3-8-17-14-9-15(20-13(4-2)19-14)21-16-18-10-12(22-16)11-6-5-7-11;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/h9-11H,3-8H2,1-2H3,(H2,17,18,19,20,21);6-8H,2-5H2,1H3,(H,15,16,17,18);4-5,8H2,1-3H3,(H,9,10)
InChIKeyOQWINZYECXPCRX-UHFFFAOYSA-N
XLogP8.96
TPSA177.78 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.49
LogP ≤ 58.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine (CID 167637316) is tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine is CC(C)(C)OC(=O)NCCN.CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(Cl)cc(Nc2ncc(C3CCC3)s2)n1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is OQWINZYECXPCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S.C13H15ClN4S.C7H16N2O2/c1-3-8-17-14-9-15(20-13(4-2)19-14)21-16-18-10-12(22-16)11-6-5-7-11;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/h9-11H,3-8H2,1-2H3,(H2,17,18,19,20,21);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;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine?
tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 772.49 g/mol, XLogP of 8.96, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine;4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 167637316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).