N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C17H18F3N3O2 — CID 56866225

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESFC(F)(F)CCc1ccnc(NCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)6-4-13-5-7-21-16(23-13)22-11-12-2-3-14-15(10-12)25-9-1-8-24-14/h2-3,5,7,10H,1,4,6,8-9,11H2,(H,21,22,23)
InChIKeySZGWVJJAIVKJKD-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.74
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56866225) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56866225
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESFC(F)(F)CCc1ccnc(NCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)6-4-13-5-7-21-16(23-13)22-11-12-2-3-14-15(10-12)25-9-1-8-24-14/h2-3,5,7,10H,1,4,6,8-9,11H2,(H,21,22,23)
InChIKeySZGWVJJAIVKJKD-UHFFFAOYSA-N
XLogP3.74
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56868695
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 31106692
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 47000569
N-(1H-imidazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56881227
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine
CID 66501874
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 133286933
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513458
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56890220
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56866225) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is FC(F)(F)CCc1ccnc(NCc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is SZGWVJJAIVKJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)6-4-13-5-7-21-16(23-13)22-11-12-2-3-14-15(10-12)25-9-1-8-24-14/h2-3,5,7,10H,1,4,6,8-9,11H2,(H,21,22,23).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 353.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56866225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).