N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine

C20H17F3N4O2 — CID 133385618

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCc2cccc3c2OCCCO3)nc(-c2ccncc2)n1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-11-17(27-19(26-16)13-5-7-24-8-6-13)25-12-14-3-1-4-15-18(14)29-10-2-9-28-15/h1,3-8,11H,2,9-10,12H2,(H,25,26,27)
InChIKeyDIXMQMSZSQBIMX-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.33
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 133385618) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID133385618
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCc2cccc3c2OCCCO3)nc(-c2ccncc2)n1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-11-17(27-19(26-16)13-5-7-24-8-6-13)25-12-14-3-1-4-15-18(14)29-10-2-9-28-15/h1,3-8,11H,2,9-10,12H2,(H,25,26,27)
InChIKeyDIXMQMSZSQBIMX-UHFFFAOYSA-N
XLogP4.33
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
2-Methoxy-6-{4-[(pyridin-3-ylmethyl)amino]quinazolin-2-yl}phenol
CID 1875094
5-[3-(3,4-Dimethoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
CID 124081248
3-{[4-(2-{[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}propan-1-ol
CID 19967010
2-(2-Pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1475724
6-(pyridin-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11381980
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-4-ylpyrimidin-4-amine
CID 11667189
N-[4-[3-(Dimethylamino)propoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347180
(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16070059
(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739432
CID 16739512
CID 16739512
(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739678

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 133385618) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NCc2cccc3c2OCCCO3)nc(-c2ccncc2)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is DIXMQMSZSQBIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-20(22,23)16-11-17(27-19(26-16)13-5-7-24-8-6-13)25-12-14-3-1-4-15-18(14)29-10-2-9-28-15/h1,3-8,11H,2,9-10,12H2,(H,25,26,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 402.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 133385618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).