7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one

C31H25Cl2F5N4O3 — CID 165405844

IUPAC7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3=CC4=NC(Cl)NC(=O)C4=C(F)C3(F)Cl)n2)cc1
InChIInChI=1S/C31H25Cl2F5N4O3/c1-16-12-23(42(14-17-4-8-19(44-2)9-5-17)15-18-6-10-20(45-3)11-7-18)40-26(25(16)31(36,37)38)21-13-22-24(27(34)30(21,33)35)28(43)41-29(32)39-22/h4-13,29H,14-15H2,1-3H3,(H,41,43)
InChIKeyLEPCADIFXHFWCK-UHFFFAOYSA-N
MW667.46 g/mol
LogP7.25
Rot. Bonds8

About 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one (PubChem CID 165405844) has the molecular formula C31H25Cl2F5N4O3 and a molecular weight of 667.46 g/mol. Its IUPAC name is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one
PubChem CID165405844
Molecular FormulaC31H25Cl2F5N4O3
Molecular Weight667.46 g/mol
Exact Mass666.12
IUPAC Name7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3=CC4=NC(Cl)NC(=O)C4=C(F)C3(F)Cl)n2)cc1
InChIInChI=1S/C31H25Cl2F5N4O3/c1-16-12-23(42(14-17-4-8-19(44-2)9-5-17)15-18-6-10-20(45-3)11-7-18)40-26(25(16)31(36,37)38)21-13-22-24(27(34)30(21,33)35)28(43)41-29(32)39-22/h4-13,29H,14-15H2,1-3H3,(H,41,43)
InChIKeyLEPCADIFXHFWCK-UHFFFAOYSA-N
XLogP7.25
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.46
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one?
The IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one (CID 165405844) is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one.
What is the SMILES notation for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one?
The canonical SMILES for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3=CC4=NC(Cl)NC(=O)C4=C(F)C3(F)Cl)n2)cc1.
What is the InChIKey of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one?
The InChIKey is LEPCADIFXHFWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F5N4O3/c1-16-12-23(42(14-17-4-8-19(44-2)9-5-17)15-18-6-10-20(45-3)11-7-18)40-26(25(16)31(36,37)38)21-13-22-24(27(34)30(21,33)35)28(43)41-29(32)39-22/h4-13,29H,14-15H2,1-3H3,(H,41,43).
What are the key properties of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one?
7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one has a molecular weight of 667.46 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 165405844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).