3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

C27H26F3N7O3 — CID 155382299

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
SMILES[H]/N=c1\n(C)ccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2ncn(Cc3cc(OC)cc(OC)c3)c(=O)c2c1
InChIInChI=1S/C27H26F3N7O3/c1-34-5-6-36(26(34)31)12-17-9-20(22-14-35(2)33-24(22)27(28,29)30)23-21(10-17)25(38)37(15-32-23)13-16-7-18(39-3)11-19(8-16)40-4/h5-11,14-15,31H,12-13H2,1-4H3/b31-26+
InChIKeyIPFKHFMEENCARM-GKPLWNPISA-N
MW553.55 g/mol
LogP3.55
Rot. Bonds7

About 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (PubChem CID 155382299) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
PubChem CID155382299
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
SMILES[H]/N=c1\n(C)ccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2ncn(Cc3cc(OC)cc(OC)c3)c(=O)c2c1
InChIInChI=1S/C27H26F3N7O3/c1-34-5-6-36(26(34)31)12-17-9-20(22-14-35(2)33-24(22)27(28,29)30)23-21(10-17)25(38)37(15-32-23)13-16-7-18(39-3)11-19(8-16)40-4/h5-11,14-15,31H,12-13H2,1-4H3/b31-26+
InChIKeyIPFKHFMEENCARM-GKPLWNPISA-N
XLogP3.55
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (CID 155382299) is 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is [H]/N=c1\n(C)ccn1Cc1cc(-c2cn(C)nc2C(F)(F)F)c2ncn(Cc3cc(OC)cc(OC)c3)c(=O)c2c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The InChIKey is IPFKHFMEENCARM-GKPLWNPISA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-34-5-6-36(26(34)31)12-17-9-20(22-14-35(2)33-24(22)27(28,29)30)23-21(10-17)25(38)37(15-32-23)13-16-7-18(39-3)11-19(8-16)40-4/h5-11,14-15,31H,12-13H2,1-4H3/b31-26+.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one has a molecular weight of 553.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-6-[(2-imino-3-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is sourced from PubChem (CID 155382299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).