3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

C21H25F3N4O3 — CID 177158233

IUPAC3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
SMILESCOc1nc2c(c(N3CCOCC(C)C3)n1)COC(c1cc(N)ccc1C(F)(F)F)C2
InChIInChI=1S/C21H25F3N4O3/c1-12-9-28(5-6-30-10-12)19-15-11-31-18(8-17(15)26-20(27-19)29-2)14-7-13(25)3-4-16(14)21(22,23)24/h3-4,7,12,18H,5-6,8-11,25H2,1-2H3
InChIKeyBRHGEYLDUMYPTO-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.37
Rot. Bonds3

About 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (PubChem CID 177158233) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
PubChem CID177158233
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
SMILESCOc1nc2c(c(N3CCOCC(C)C3)n1)COC(c1cc(N)ccc1C(F)(F)F)C2
InChIInChI=1S/C21H25F3N4O3/c1-12-9-28(5-6-30-10-12)19-15-11-31-18(8-17(15)26-20(27-19)29-2)14-7-13(25)3-4-16(14)21(22,23)24/h3-4,7,12,18H,5-6,8-11,25H2,1-2H3
InChIKeyBRHGEYLDUMYPTO-UHFFFAOYSA-N
XLogP3.37
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177158417
4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177158218
6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177158412
2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 177158248
(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide
CID 178025690
(6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 177158398
(E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 167112973
5-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025821
2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163256412
2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-7-amine
CID 163221660
4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172634365
(E)-2-amino-3-[1-[7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 178025647

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (CID 177158233) is 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is COc1nc2c(c(N3CCOCC(C)C3)n1)COC(c1cc(N)ccc1C(F)(F)F)C2.
What is the InChIKey of 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The InChIKey is BRHGEYLDUMYPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-12-9-28(5-6-30-10-12)19-15-11-31-18(8-17(15)26-20(27-19)29-2)14-7-13(25)3-4-16(14)21(22,23)24/h3-4,7,12,18H,5-6,8-11,25H2,1-2H3.
What are the key properties of 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline has a molecular weight of 438.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 177158233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).