benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen

C21H22FN5O2 — CID 144717991

IUPACbenzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen
SMILESC.Nc1ccc(F)c(-c2cn3cc(NC(=O)OCc4ccccc4)cnc3n2)c1.[H][H]
InChIInChI=1S/C20H16FN5O2.CH4.H2/c21-17-7-6-14(22)8-16(17)18-11-26-10-15(9-23-19(26)25-18)24-20(27)28-12-13-4-2-1-3-5-13;;/h1-11H,12,22H2,(H,24,27);1H4;1H
InChIKeyJVGQLNBCSJGNFS-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.75
Rot. Bonds4

About benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen

benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen (PubChem CID 144717991) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen.

Molecular Properties

Compound Namebenzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen
PubChem CID144717991
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Namebenzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen
SMILESC.Nc1ccc(F)c(-c2cn3cc(NC(=O)OCc4ccccc4)cnc3n2)c1.[H][H]
InChIInChI=1S/C20H16FN5O2.CH4.H2/c21-17-7-6-14(22)8-16(17)18-11-26-10-15(9-23-19(26)25-18)24-20(27)28-12-13-4-2-1-3-5-13;;/h1-11H,12,22H2,(H,24,27);1H4;1H
InChIKeyJVGQLNBCSJGNFS-UHFFFAOYSA-N
XLogP4.75
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[2-(2-fluoro-5-nitrosophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate
CID 123921850
benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate
CID 130287830
benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane
CID 158483661
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-indolizin-2-ylcarbamate
CID 141330018
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-(2-methylsulfanyl-4-pyridinyl)carbamate
CID 166160888
2-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107338260
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]carbamate
CID 51351978
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen?
The IUPAC name of benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen (CID 144717991) is benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen.
What is the SMILES notation for benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen?
The canonical SMILES for benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen is C.Nc1ccc(F)c(-c2cn3cc(NC(=O)OCc4ccccc4)cnc3n2)c1.[H][H].
What is the InChIKey of benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen?
The InChIKey is JVGQLNBCSJGNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2.CH4.H2/c21-17-7-6-14(22)8-16(17)18-11-26-10-15(9-23-19(26)25-18)24-20(27)28-12-13-4-2-1-3-5-13;;/h1-11H,12,22H2,(H,24,27);1H4;1H.
What are the key properties of benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen?
benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen has a molecular weight of 395.44 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate;methane;molecular hydrogen is sourced from PubChem (CID 144717991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).