4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline

C26H17Cl2FN4O3S — CID 162042690

IUPAC4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline
SMILESCOc1cc(-c2ccc(F)c(Cl)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ncccn3)ccc12
InChIInChI=1S/C26H17Cl2FN4O3S/c1-36-24-12-18(15-3-6-22(29)21(28)9-15)20(27)11-19(24)26-17-5-4-16(10-23(17)32-14-33-26)37(34,35)13-25-30-7-2-8-31-25/h2-12,14H,13H2,1H3
InChIKeyZRWJPPIIRSCPPX-UHFFFAOYSA-N
MW555.42 g/mol
LogP6.18
Rot. Bonds6

About 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline

4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline (PubChem CID 162042690) has the molecular formula C26H17Cl2FN4O3S and a molecular weight of 555.42 g/mol. Its IUPAC name is 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline.

Molecular Properties

Compound Name4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline
PubChem CID162042690
Molecular FormulaC26H17Cl2FN4O3S
Molecular Weight555.42 g/mol
Exact Mass554.04
IUPAC Name4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline
SMILESCOc1cc(-c2ccc(F)c(Cl)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ncccn3)ccc12
InChIInChI=1S/C26H17Cl2FN4O3S/c1-36-24-12-18(15-3-6-22(29)21(28)9-15)20(27)11-19(24)26-17-5-4-16(10-23(17)32-14-33-26)37(34,35)13-25-30-7-2-8-31-25/h2-12,14H,13H2,1H3
InChIKeyZRWJPPIIRSCPPX-UHFFFAOYSA-N
XLogP6.18
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole
CID 162018222
2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane
CID 158810539
CID 158036900
CID 158036900
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid
CID 121333962
4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline
CID 158716829
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
CID 121333853
3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide
CID 158234867
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
CID 139444094
1-(3-chloro-4-fluorophenyl)-3,4-dimethoxy-2-methylbenzene
CID 174501482
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinolin-6-ol
CID 137125914
7-chloro-4-(4-fluoro-3,5-dimethylphenyl)quinazoline
CID 121266826
1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine
CID 142726238

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline?
The IUPAC name of 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline (CID 162042690) is 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline.
What is the SMILES notation for 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline?
The canonical SMILES for 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline is COc1cc(-c2ccc(F)c(Cl)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ncccn3)ccc12.
What is the InChIKey of 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline?
The InChIKey is ZRWJPPIIRSCPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2FN4O3S/c1-36-24-12-18(15-3-6-22(29)21(28)9-15)20(27)11-19(24)26-17-5-4-16(10-23(17)32-14-33-26)37(34,35)13-25-30-7-2-8-31-25/h2-12,14H,13H2,1H3.
What are the key properties of 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline?
4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline has a molecular weight of 555.42 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline is sourced from PubChem (CID 162042690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).