tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate

C17H20ClFN4O2 — CID 22061180

IUPACtert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate
SMILESCc1ccc(Nc2nc(Cl)ncc2F)cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClFN4O2/c1-10-5-6-12(22-14-13(19)9-20-15(18)23-14)7-11(10)8-21-16(24)25-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,24)(H,20,22,23)
InChIKeyRULLAGRUDHRJCY-UHFFFAOYSA-N
MW366.82 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate (PubChem CID 22061180) has the molecular formula C17H20ClFN4O2 and a molecular weight of 366.82 g/mol. Its IUPAC name is tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate
PubChem CID22061180
Molecular FormulaC17H20ClFN4O2
Molecular Weight366.82 g/mol
Exact Mass366.13
IUPAC Nametert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate
SMILESCc1ccc(Nc2nc(Cl)ncc2F)cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClFN4O2/c1-10-5-6-12(22-14-13(19)9-20-15(18)23-14)7-11(10)8-21-16(24)25-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,24)(H,20,22,23)
InChIKeyRULLAGRUDHRJCY-UHFFFAOYSA-N
XLogP4.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate (CID 22061180) is tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate is Cc1ccc(Nc2nc(Cl)ncc2F)cc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate?
The InChIKey is RULLAGRUDHRJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2/c1-10-5-6-12(22-14-13(19)9-20-15(18)23-14)7-11(10)8-21-16(24)25-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,24)(H,20,22,23).
What are the key properties of tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate has a molecular weight of 366.82 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 22061180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).