N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine

C19H20ClF3N4O2 — CID 155687643

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine
SMILESCC(Nc1nc(Cl)nc2c1CC1(CC2)OCCO1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O2/c1-10(11-6-12(19(21,22)23)8-13(24)7-11)25-16-14-9-18(28-4-5-29-18)3-2-15(14)26-17(20)27-16/h6-8,10H,2-5,9,24H2,1H3,(H,25,26,27)
InChIKeyAMLWUTPLPWDKDS-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.14
Rot. Bonds3

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine (PubChem CID 155687643) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine
PubChem CID155687643
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine
SMILESCC(Nc1nc(Cl)nc2c1CC1(CC2)OCCO1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O2/c1-10(11-6-12(19(21,22)23)8-13(24)7-11)25-16-14-9-18(28-4-5-29-18)3-2-15(14)26-17(20)27-16/h6-8,10H,2-5,9,24H2,1H3,(H,25,26,27)
InChIKeyAMLWUTPLPWDKDS-UHFFFAOYSA-N
XLogP4.14
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 155687013
[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686915
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)methanone
CID 155687971
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 155687153
1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]sulfonyl]azetidine-3-carbonitrile
CID 155686832
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3,4-dimethoxyphenyl)methanone
CID 155687467
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
CID 155686639
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687026
methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
CID 155687213
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxypyrazin-2-yl)methanone
CID 155687675
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 175179977
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)methanone
CID 155686831

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine (CID 155687643) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine is CC(Nc1nc(Cl)nc2c1CC1(CC2)OCCO1)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine?
The InChIKey is AMLWUTPLPWDKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c1-10(11-6-12(19(21,22)23)8-13(24)7-11)25-16-14-9-18(28-4-5-29-18)3-2-15(14)26-17(20)27-16/h6-8,10H,2-5,9,24H2,1H3,(H,25,26,27).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine has a molecular weight of 428.84 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2'-chlorospiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-4'-amine is sourced from PubChem (CID 155687643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).