N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine

C22H20ClF3N4O2 — CID 75603508

IUPACN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H20ClF3N4O2/c23-16-8-14(2-4-15(16)22(24,25)26)18-10-21(30-12-29-18)28-11-17(27)13-3-5-19-20(9-13)32-7-1-6-31-19/h2-5,8-10,12,17H,1,6-7,11,27H2,(H,28,29,30)
InChIKeyOGDLBTVZIKBJDV-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.09
Rot. Bonds5

About N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine

N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine (PubChem CID 75603508) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
PubChem CID75603508
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H20ClF3N4O2/c23-16-8-14(2-4-15(16)22(24,25)26)18-10-21(30-12-29-18)28-11-17(27)13-3-5-19-20(9-13)32-7-1-6-31-19/h2-5,8-10,12,17H,1,6-7,11,27H2,(H,28,29,30)
InChIKeyOGDLBTVZIKBJDV-UHFFFAOYSA-N
XLogP5.09
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine with MolForge

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Related Compounds

(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(2,6-difluorophenyl)ethane-1,2-diamine
CID 51038751
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 75603511
(1S)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
CID 51038078
(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 51038304
N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
CID 140584023
[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87647770
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
CID 46926525
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethyl]hydrazine
CID 105215563

Frequently Asked Questions

What is the IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
The IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine (CID 75603508) is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine is NC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
The InChIKey is OGDLBTVZIKBJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c23-16-8-14(2-4-15(16)22(24,25)26)18-10-21(30-12-29-18)28-11-17(27)13-3-5-19-20(9-13)32-7-1-6-31-19/h2-5,8-10,12,17H,1,6-7,11,27H2,(H,28,29,30).
What are the key properties of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine has a molecular weight of 464.88 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine is sourced from PubChem (CID 75603508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).