(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate

C18H18ClFN4O3 — CID 121468457

IUPAC(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate
SMILESCc1cc(Cl)cnc1OC(=O)Nc1ccc(F)c([C@]2(C)CCOC(N)=N2)c1
InChIInChI=1S/C18H18ClFN4O3/c1-10-7-11(19)9-22-15(10)27-17(25)23-12-3-4-14(20)13(8-12)18(2)5-6-26-16(21)24-18/h3-4,7-9H,5-6H2,1-2H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyJGDMKUCCMIAXSL-SFHVURJKSA-N
MW392.82 g/mol
LogP3.74
Rot. Bonds3

About (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate

(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate (PubChem CID 121468457) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate
PubChem CID121468457
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate
SMILESCc1cc(Cl)cnc1OC(=O)Nc1ccc(F)c([C@]2(C)CCOC(N)=N2)c1
InChIInChI=1S/C18H18ClFN4O3/c1-10-7-11(19)9-22-15(10)27-17(25)23-12-3-4-14(20)13(8-12)18(2)5-6-26-16(21)24-18/h3-4,7-9H,5-6H2,1-2H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyJGDMKUCCMIAXSL-SFHVURJKSA-N
XLogP3.74
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate with MolForge

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Related Compounds

1-(4-Chlorophenyl)-3-[3-(2-methoxy-4-pyridinyl)phenyl]urea
CID 135376125
pyridin-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 310250
methyl N-[2-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]phenyl]-N-methoxycarbamate
CID 57582395
{4-[5-Amino-2-(2,2,2-trifluoro-ethoxy)-pyridin-3-yl]-2-chloro-phenyl}-carbamic acid benzyl ester
CID 67280667
tert-butyl N-[5-(4-chlorophenyl)-6-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-yl]carbamate
CID 67281042
(S)-tert-butyl 5-(4-chlorophenyl)-6-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-ylcarbamate
CID 67281043
(3-fluoro-4-pyridinyl) N-[4-(5-chloro-2-methoxyphenyl)phenyl]carbamate
CID 67533587
(5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate
CID 69123978
(3,5-dichloro-2-pyridinyl) N-[3-(5-amino-1,3-dimethyl-6-oxo-2H-pyrazin-3-yl)-4-fluorophenyl]carbamate
CID 89883188
(5-chloro-2-pyridinyl) N-[3-(5-amino-1,3-dimethyl-6-oxo-2H-pyrazin-3-yl)-4-fluorophenyl]carbamate
CID 89883198
(3,5-dichloro-2-pyridinyl) N-[3-[5-amino-1-(2-methoxyethyl)-3-methyl-6-oxo-2H-pyrazin-3-yl]-4-fluorophenyl]carbamate
CID 89883219
(3,5-dichloro-2-pyridinyl) N-[3-(5-amino-1-ethyl-3-methyl-6-oxo-2H-pyrazin-3-yl)-4-fluorophenyl]carbamate
CID 89883313

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate?
The IUPAC name of (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate (CID 121468457) is (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate.
What is the SMILES notation for (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate?
The canonical SMILES for (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate is Cc1cc(Cl)cnc1OC(=O)Nc1ccc(F)c([C@]2(C)CCOC(N)=N2)c1.
What is the InChIKey of (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate?
The InChIKey is JGDMKUCCMIAXSL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c1-10-7-11(19)9-22-15(10)27-17(25)23-12-3-4-14(20)13(8-12)18(2)5-6-26-16(21)24-18/h3-4,7-9H,5-6H2,1-2H3,(H2,21,24)(H,23,25)/t18-/m0/s1.
What are the key properties of (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate?
(5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate has a molecular weight of 392.82 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-2-pyridinyl) N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 121468457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).