8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C17H18FN5S — CID 135181934

IUPAC8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILES[H]/N=c1/c(C#N)c(-c2cnc(C(C)(C)C)c(F)c2)nc2n1CCCS2
InChIInChI=1S/C17H18FN5S/c1-17(2,3)14-12(18)7-10(9-21-14)13-11(8-19)15(20)23-5-4-6-24-16(23)22-13/h7,9,20H,4-6H2,1-3H3/b20-15-
InChIKeyYJNREWMAQHJNDE-HKWRFOASSA-N
MW343.43 g/mol
LogP3.23
Rot. Bonds1

About 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135181934) has the molecular formula C17H18FN5S and a molecular weight of 343.43 g/mol. Its IUPAC name is 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135181934
Molecular FormulaC17H18FN5S
Molecular Weight343.43 g/mol
Exact Mass343.13
IUPAC Name8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILES[H]/N=c1/c(C#N)c(-c2cnc(C(C)(C)C)c(F)c2)nc2n1CCCS2
InChIInChI=1S/C17H18FN5S/c1-17(2,3)14-12(18)7-10(9-21-14)13-11(8-19)15(20)23-5-4-6-24-16(23)22-13/h7,9,20H,4-6H2,1-3H3/b20-15-
InChIKeyYJNREWMAQHJNDE-HKWRFOASSA-N
XLogP3.23
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
CID 126556836
5-[6-(5-Amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile
CID 126634219
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoropyridine-2-carboximidothioate
CID 129221298
1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
CID 135141831
8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156107
(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156126
8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156127
(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156135
8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156136
(3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156148
(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156195
8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156197

Frequently Asked Questions

What is the IUPAC name of 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135181934) is 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is [H]/N=c1/c(C#N)c(-c2cnc(C(C)(C)C)c(F)c2)nc2n1CCCS2.
What is the InChIKey of 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is YJNREWMAQHJNDE-HKWRFOASSA-N. The full InChI is InChI=1S/C17H18FN5S/c1-17(2,3)14-12(18)7-10(9-21-14)13-11(8-19)15(20)23-5-4-6-24-16(23)22-13/h7,9,20H,4-6H2,1-3H3/b20-15-.
What are the key properties of 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135181934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).