tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate

C21H25N5O3S — CID 155589702

IUPACtert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H25N5O3S/c1-14-24-17(26-19-23-13-16(30-19)15-8-6-5-7-9-15)12-18(25-14)28-11-10-22-20(27)29-21(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,22,27)(H,23,24,25,26)
InChIKeyIONBOECGUZGQFR-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.56
Rot. Bonds7

About tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate

tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate (PubChem CID 155589702) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate
PubChem CID155589702
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Nametert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H25N5O3S/c1-14-24-17(26-19-23-13-16(30-19)15-8-6-5-7-9-15)12-18(25-14)28-11-10-22-20(27)29-21(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,22,27)(H,23,24,25,26)
InChIKeyIONBOECGUZGQFR-UHFFFAOYSA-N
XLogP4.56
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
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-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate (CID 155589702) is tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate?
The InChIKey is IONBOECGUZGQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-24-17(26-19-23-13-16(30-19)15-8-6-5-7-9-15)12-18(25-14)28-11-10-22-20(27)29-21(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,22,27)(H,23,24,25,26).
What are the key properties of tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate?
tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]carbamate is sourced from PubChem (CID 155589702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).