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

C30H31F2N5OS — CID 163978185

IUPAC4-[2-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]-1-cyclopropylethyl]-1-(4-methyl-4H-1,3-thiazin-2-yl)piperazin-2-one
SMILESCC1C=CSC(N2CCN(C(CN3CC=C(c4ccc(F)cc4)N=C3c3ccc(F)cc3)C3CC3)CC2=O)=N1
InChIInChI=1S/C30H31F2N5OS/c1-20-13-17-39-30(33-20)37-16-15-35(19-28(37)38)27(22-2-3-22)18-36-14-12-26(21-4-8-24(31)9-5-21)34-29(36)23-6-10-25(32)11-7-23/h4-13,17,20,22,27H,2-3,14-16,18-19H2,1H3
InChIKeySVZLFCKCAYSKRG-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.00
Rot. Bonds6

About 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

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 (PubChem CID 163978185) has the molecular formula C30H31F2N5OS and a molecular weight of 547.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]-1-cyclopropylethyl]-1-(4-methyl-4H-1,3-thiazin-2-yl)piperazin-2-one
PubChem CID163978185
Molecular FormulaC30H31F2N5OS
Molecular Weight547.68 g/mol
Exact Mass547.22
IUPAC Name4-[2-[2,6-bis(4-fluorophenyl)-4H-pyrimidin-3-yl]-1-cyclopropylethyl]-1-(4-methyl-4H-1,3-thiazin-2-yl)piperazin-2-one
SMILESCC1C=CSC(N2CCN(C(CN3CC=C(c4ccc(F)cc4)N=C3c3ccc(F)cc3)C3CC3)CC2=O)=N1
InChIInChI=1S/C30H31F2N5OS/c1-20-13-17-39-30(33-20)37-16-15-35(19-28(37)38)27(22-2-3-22)18-36-14-12-26(21-4-8-24(31)9-5-21)34-29(36)23-6-10-25(32)11-7-23/h4-13,17,20,22,27H,2-3,14-16,18-19H2,1H3
InChIKeySVZLFCKCAYSKRG-UHFFFAOYSA-N
XLogP5.00
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=CSC(N2CCN(C(CN3CC=C(c4ccc(F)cc4)N=C3c3ccc(F)cc3)C3CC3)CC2=O)=N1.
What is the InChIKey of 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?
The InChIKey is SVZLFCKCAYSKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5OS/c1-20-13-17-39-30(33-20)37-16-15-35(19-28(37)38)27(22-2-3-22)18-36-14-12-26(21-4-8-24(31)9-5-21)34-29(36)23-6-10-25(32)11-7-23/h4-13,17,20,22,27H,2-3,14-16,18-19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 547.68 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163978185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).