2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine

C27H29F2N5S — CID 163569304

IUPAC2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine
SMILESC=C(CN1CC=C(c2ccc(F)cc2)N=C1c1ccc(F)cc1)N1CCN(C2=NCCCS2)CC1
InChIInChI=1S/C27H29F2N5S/c1-20(32-14-16-33(17-15-32)27-30-12-2-18-35-27)19-34-13-11-25(21-3-7-23(28)8-4-21)31-26(34)22-5-9-24(29)10-6-22/h3-11H,1-2,12-19H2
InChIKeyFXWRXIMMQONPBC-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.69
Rot. Bonds5

About 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine

2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine (PubChem CID 163569304) has the molecular formula C27H29F2N5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine.

Molecular Properties

Compound Name2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine
PubChem CID163569304
Molecular FormulaC27H29F2N5S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine
SMILESC=C(CN1CC=C(c2ccc(F)cc2)N=C1c1ccc(F)cc1)N1CCN(C2=NCCCS2)CC1
InChIInChI=1S/C27H29F2N5S/c1-20(32-14-16-33(17-15-32)27-30-12-2-18-35-27)19-34-13-11-25(21-3-7-23(28)8-4-21)31-26(34)22-5-9-24(29)10-6-22/h3-11H,1-2,12-19H2
InChIKeyFXWRXIMMQONPBC-UHFFFAOYSA-N
XLogP4.69
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine with MolForge

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Related Compounds

ethyl (1Z)-N-[(E)-C,N-diphenylcarbonimidoyl]piperidine-1-carboximidothioate
CID 3010778
1-Benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 15997490
4-(2-Fluorophenyl)-2-methyl-6-piperazin-1-yl-3,7a-dihydrothieno[2,3-d]pyrimidine
CID 66756866
4-[2-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]-1-cyclopropylethyl]-1-(4-methyl-4H-1,3-thiazin-2-yl)piperazin-2-one
CID 163978185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine?
The IUPAC name of 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine (CID 163569304) is 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine.
What is the SMILES notation for 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine?
The canonical SMILES for 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine is C=C(CN1CC=C(c2ccc(F)cc2)N=C1c1ccc(F)cc1)N1CCN(C2=NCCCS2)CC1.
What is the InChIKey of 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine?
The InChIKey is FXWRXIMMQONPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5S/c1-20(32-14-16-33(17-15-32)27-30-12-2-18-35-27)19-34-13-11-25(21-3-7-23(28)8-4-21)31-26(34)22-5-9-24(29)10-6-22/h3-11H,1-2,12-19H2.
What are the key properties of 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine?
2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine has a molecular weight of 493.63 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]prop-1-en-2-yl]piperazin-1-yl]-5,6-dihydro-4H-1,3-thiazine is sourced from PubChem (CID 163569304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).