(4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C18H22FN5O2S — CID 53235121

IUPAC(4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCOCCOc1ccnc(Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)n1
InChIInChI=1S/C18H22FN5O2S/c1-18(6-10-27-16(20)24-18)13-11-12(3-4-14(13)19)22-17-21-7-5-15(23-17)26-9-8-25-2/h3-5,7,11H,6,8-10H2,1-2H3,(H2,20,24)(H,21,22,23)/t18-/m0/s1
InChIKeyPHBLJRINDZXAIZ-SFHVURJKSA-N
MW391.47 g/mol
LogP3.05
Rot. Bonds7

About (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

(4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 53235121) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID53235121
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC Name(4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCOCCOc1ccnc(Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)n1
InChIInChI=1S/C18H22FN5O2S/c1-18(6-10-27-16(20)24-18)13-11-12(3-4-14(13)19)22-17-21-7-5-15(23-17)26-9-8-25-2/h3-5,7,11H,6,8-10H2,1-2H3,(H2,20,24)(H,21,22,23)/t18-/m0/s1
InChIKeyPHBLJRINDZXAIZ-SFHVURJKSA-N
XLogP3.05
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol
CID 159626930
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-methoxythiophene-3-carboxamide
CID 59250337
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 59250592
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 160537999
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(oxetan-2-ylmethoxy)pyrazine-2-carboxamide
CID 59250583
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 59250447
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 59250335
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 59250302
(4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine
CID 126488763
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-methylindole-5-carboxamide
CID 59250901
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59250450

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 53235121) is (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is COCCOc1ccnc(Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)n1.
What is the InChIKey of (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is PHBLJRINDZXAIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-18(6-10-27-16(20)24-18)13-11-12(3-4-14(13)19)22-17-21-7-5-15(23-17)26-9-8-25-2/h3-5,7,11H,6,8-10H2,1-2H3,(H2,20,24)(H,21,22,23)/t18-/m0/s1.
What are the key properties of (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 391.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-fluoro-5-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 53235121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).