tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate

C18H23FN4O2 — CID 121264958

IUPACtert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc(N)c1N
InChIInChI=1S/C18H23FN4O2/c1-10-7-11(9-23-17(24)25-18(2,3)4)14(19)8-13(10)12-5-6-22-16(21)15(12)20/h5-8H,9,20H2,1-4H3,(H2,21,22)(H,23,24)
InChIKeyIIWNAJSTZBTSGX-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate

tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate (PubChem CID 121264958) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate
PubChem CID121264958
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Nametert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc(N)c1N
InChIInChI=1S/C18H23FN4O2/c1-10-7-11(9-23-17(24)25-18(2,3)4)14(19)8-13(10)12-5-6-22-16(21)15(12)20/h5-8H,9,20H2,1-4H3,(H2,21,22)(H,23,24)
InChIKeyIIWNAJSTZBTSGX-UHFFFAOYSA-N
XLogP3.39
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
CID 123920794
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
4-aminofuro[3,2-c]pyridine-2-carbonitrile;tert-butyl N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]carbamate
CID 167653982
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate (CID 121264958) is tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc(N)c1N.
What is the InChIKey of tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate?
The InChIKey is IIWNAJSTZBTSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-10-7-11(9-23-17(24)25-18(2,3)4)14(19)8-13(10)12-5-6-22-16(21)15(12)20/h5-8H,9,20H2,1-4H3,(H2,21,22)(H,23,24).
What are the key properties of tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate has a molecular weight of 346.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate is sourced from PubChem (CID 121264958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).