6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline

C74H74F2N18O6S — CID 158173503

IUPAC6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCN(c4ncc(Cc5ccc(F)cc5)cn4)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(c4ncc(Cc5cccc(F)c5)cn4)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(c4ncc(Sc5ccccc5)cn4)CC3)c2cc1OC
InChIInChI=1S/2C25H25FN6O2.C24H24N6O2S/c1-33-22-12-20-21(13-23(22)34-2)29-16-30-24(20)31-7-9-32(10-8-31)25-27-14-18(15-28-25)11-17-3-5-19(26)6-4-17;1-33-22-12-20-21(13-23(22)34-2)29-16-30-24(20)31-6-8-32(9-7-31)25-27-14-18(15-28-25)10-17-4-3-5-19(26)11-17;1-31-21-12-19-20(13-22(21)32-2)27-16-28-23(19)29-8-10-30(11-9-29)24-25-14-18(15-26-24)33-17-6-4-3-5-7-17/h3-6,12-16H,7-11H2,1-2H3;3-5,11-16H,6-10H2,1-2H3;3-7,12-16H,8-11H2,1-2H3
InChIKeyFXSSWSNPIFKUQL-UHFFFAOYSA-N
MW1381.59 g/mol
LogP10.90
Rot. Bonds18

About 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline

6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline (PubChem CID 158173503) has the molecular formula C74H74F2N18O6S and a molecular weight of 1381.59 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline
PubChem CID158173503
Molecular FormulaC74H74F2N18O6S
Molecular Weight1381.59 g/mol
Exact Mass1380.57
IUPAC Name6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCN(c4ncc(Cc5ccc(F)cc5)cn4)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(c4ncc(Cc5cccc(F)c5)cn4)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(c4ncc(Sc5ccccc5)cn4)CC3)c2cc1OC
InChIInChI=1S/2C25H25FN6O2.C24H24N6O2S/c1-33-22-12-20-21(13-23(22)34-2)29-16-30-24(20)31-7-9-32(10-8-31)25-27-14-18(15-28-25)11-17-3-5-19(26)6-4-17;1-33-22-12-20-21(13-23(22)34-2)29-16-30-24(20)31-6-8-32(9-7-31)25-27-14-18(15-28-25)10-17-4-3-5-19(26)11-17;1-31-21-12-19-20(13-22(21)32-2)27-16-28-23(19)29-8-10-30(11-9-29)24-25-14-18(15-26-24)33-17-6-4-3-5-7-17/h3-6,12-16H,7-11H2,1-2H3;3-5,11-16H,6-10H2,1-2H3;3-7,12-16H,8-11H2,1-2H3
InChIKeyFXSSWSNPIFKUQL-UHFFFAOYSA-N
XLogP10.90
TPSA229.50 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.59
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
The IUPAC name of 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline (CID 158173503) is 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
The canonical SMILES for 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline is COc1cc2ncnc(N3CCN(c4ncc(Cc5ccc(F)cc5)cn4)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(c4ncc(Cc5cccc(F)c5)cn4)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(c4ncc(Sc5ccccc5)cn4)CC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
The InChIKey is FXSSWSNPIFKUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25FN6O2.C24H24N6O2S/c1-33-22-12-20-21(13-23(22)34-2)29-16-30-24(20)31-7-9-32(10-8-31)25-27-14-18(15-28-25)11-17-3-5-19(26)6-4-17;1-33-22-12-20-21(13-23(22)34-2)29-16-30-24(20)31-6-8-32(9-7-31)25-27-14-18(15-28-25)10-17-4-3-5-19(26)11-17;1-31-21-12-19-20(13-22(21)32-2)27-16-28-23(19)29-8-10-30(11-9-29)24-25-14-18(15-26-24)33-17-6-4-3-5-7-17/h3-6,12-16H,7-11H2,1-2H3;3-5,11-16H,6-10H2,1-2H3;3-7,12-16H,8-11H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline has a molecular weight of 1381.59 g/mol, XLogP of 10.90, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[4-(5-phenylsulfanylpyrimidin-2-yl)piperazin-1-yl]quinazoline;4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline is sourced from PubChem (CID 158173503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).