tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate

C13H18ClN3O2 — CID 125452840

IUPACtert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate
SMILESCc1cnc(Cl)nc1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18ClN3O2/c1-8-5-15-11(14)16-10(8)9-6-17(7-9)12(18)19-13(2,3)4/h5,9H,6-7H2,1-4H3
InChIKeyKINCWMIBYFWLSX-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate

tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate (PubChem CID 125452840) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate
PubChem CID125452840
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Nametert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate
SMILESCc1cnc(Cl)nc1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18ClN3O2/c1-8-5-15-11(14)16-10(8)9-6-17(7-9)12(18)19-13(2,3)4/h5,9H,6-7H2,1-4H3
InChIKeyKINCWMIBYFWLSX-UHFFFAOYSA-N
XLogP2.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-amino-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 29184118
tert-butyl 2-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 49758029
7-Boc-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 71711013
Tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate
CID 118464538
tert-butyl 2-bromo-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 124253309
6-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 69223721
tert-butyl 2-chloro-5H,6H,7H,8H,9H-pyrimido(4,5-d)azepine-7-carboxylate
CID 72214685
Tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate
CID 126842159
tert-butyl 2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106172
tert-Butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
CID 136575896
tert-butyl 4-(2-Chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
CID 52911128
Tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate
CID 89285209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate (CID 125452840) is tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate is Cc1cnc(Cl)nc1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate?
The InChIKey is KINCWMIBYFWLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-8-5-15-11(14)16-10(8)9-6-17(7-9)12(18)19-13(2,3)4/h5,9H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate has a molecular weight of 283.76 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 125452840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).