2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline

C21H17ClF2N2OS — CID 3844014

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline
SMILESFc1ccc(Oc2nc(SCc3ccccc3Cl)nc3c2CCCC3)c(F)c1
InChIInChI=1S/C21H17ClF2N2OS/c22-16-7-3-1-5-13(16)12-28-21-25-18-8-4-2-6-15(18)20(26-21)27-19-10-9-14(23)11-17(19)24/h1,3,5,7,9-11H,2,4,6,8,12H2
InChIKeyAGJRAESZUBGNQW-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.37
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline

2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline (PubChem CID 3844014) has the molecular formula C21H17ClF2N2OS and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline
PubChem CID3844014
Molecular FormulaC21H17ClF2N2OS
Molecular Weight418.90 g/mol
Exact Mass418.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline
SMILESFc1ccc(Oc2nc(SCc3ccccc3Cl)nc3c2CCCC3)c(F)c1
InChIInChI=1S/C21H17ClF2N2OS/c22-16-7-3-1-5-13(16)12-28-21-25-18-8-4-2-6-15(18)20(26-21)27-19-10-9-14(23)11-17(19)24/h1,3,5,7,9-11H,2,4,6,8,12H2
InChIKeyAGJRAESZUBGNQW-UHFFFAOYSA-N
XLogP6.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 1488847
2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
CID 2205300
[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite
CID 142549472
4-(2-chlorophenoxy)-2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidine
CID 46034013
4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazoline
CID 1480192
4-(2-chlorophenoxy)-2-[(2-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 42846132
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenoxy)pyridine-3-carboxamide
CID 22612146
4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63350942
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline
CID 63024377
2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen
CID 142549473
4-tert-butyl-6-(2-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033702

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline (CID 3844014) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline is Fc1ccc(Oc2nc(SCc3ccccc3Cl)nc3c2CCCC3)c(F)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is AGJRAESZUBGNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2OS/c22-16-7-3-1-5-13(16)12-28-21-25-18-8-4-2-6-15(18)20(26-21)27-19-10-9-14(23)11-17(19)24/h1,3,5,7,9-11H,2,4,6,8,12H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 418.90 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 3844014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).