2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride

C14H19Cl2F2N3S — CID 169005079

IUPAC2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
SMILESCl.Cl.FC1(F)CCN(CCSC2=NCc3ccccc3N2)C1
InChIInChI=1S/C14H17F2N3S.2ClH/c15-14(16)5-6-19(10-14)7-8-20-13-17-9-11-3-1-2-4-12(11)18-13;;/h1-4H,5-10H2,(H,17,18);2*1H
InChIKeyDDXXZVKVTROORX-UHFFFAOYSA-N
MW370.30 g/mol
LogP3.89
Rot. Bonds3

About 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride

2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride (PubChem CID 169005079) has the molecular formula C14H19Cl2F2N3S and a molecular weight of 370.30 g/mol. Its IUPAC name is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride.

Molecular Properties

Compound Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
PubChem CID169005079
Molecular FormulaC14H19Cl2F2N3S
Molecular Weight370.30 g/mol
Exact Mass369.06
IUPAC Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
SMILESCl.Cl.FC1(F)CCN(CCSC2=NCc3ccccc3N2)C1
InChIInChI=1S/C14H17F2N3S.2ClH/c15-14(16)5-6-19(10-14)7-8-20-13-17-9-11-3-1-2-4-12(11)18-13;;/h1-4H,5-10H2,(H,17,18);2*1H
InChIKeyDDXXZVKVTROORX-UHFFFAOYSA-N
XLogP3.89
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1090093
N-(2-Methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2064062
N-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446698
N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2737977
Mls003107098
CID 304836
N-(2-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2384869
N-(4-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2731508
5-methyl-N-(2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2802273
5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 3245829
N-(2-ethylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2731302
5,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 934770
4-ethyl-N-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 4852841

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
The IUPAC name of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride (CID 169005079) is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride.
What is the SMILES notation for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
The canonical SMILES for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride is Cl.Cl.FC1(F)CCN(CCSC2=NCc3ccccc3N2)C1.
What is the InChIKey of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
The InChIKey is DDXXZVKVTROORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3S.2ClH/c15-14(16)5-6-19(10-14)7-8-20-13-17-9-11-3-1-2-4-12(11)18-13;;/h1-4H,5-10H2,(H,17,18);2*1H.
What are the key properties of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride has a molecular weight of 370.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride is sourced from PubChem (CID 169005079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).