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

C35H52N12O2S2 — CID 167650403

IUPAC6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate
SMILESCCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C20H30N6O2S.C15H22N6S/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;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21)
InChIKeyQMMOWWVNEHQQHO-UHFFFAOYSA-N
MW737.02 g/mol
LogP7.32
Rot. Bonds15

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

6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 167650403) has the molecular formula C35H52N12O2S2 and a molecular weight of 737.02 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Name6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate
PubChem CID167650403
Molecular FormulaC35H52N12O2S2
Molecular Weight737.02 g/mol
Exact Mass736.38
IUPAC Name6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate
SMILESCCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C20H30N6O2S.C15H22N6S/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;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21)
InChIKeyQMMOWWVNEHQQHO-UHFFFAOYSA-N
XLogP7.32
TPSA189.81 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500737.02
LogP ≤ 57.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate (CID 167650403) is 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate is CCc1nc(NCCN)cc(Nc2ncc(C3CCC3)s2)n1.CCc1nc(NCCNC(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.
What is the InChIKey of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
The InChIKey is QMMOWWVNEHQQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S.C15H22N6S/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;1-2-12-19-13(17-7-6-16)8-14(20-12)21-15-18-9-11(22-15)10-4-3-5-10/h11-13H,5-10H2,1-4H3,(H,22,27)(H2,21,23,24,25,26);8-10H,2-7,16H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate?
6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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 737.02 g/mol, XLogP of 7.32, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;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 167650403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).